Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 groups
vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 3 types and 20 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.604912714954E+03 0.60491E+03 -0.54179E+04 5120 0.668E+02
DAV: 2 -0.990936716521E+02 -0.70401E+03 -0.69346E+03 7488 0.185E+02
DAV: 3 -0.139268263193E+03 -0.40175E+02 -0.40114E+02 10048 0.402E+01
DAV: 4 -0.139624141645E+03 -0.35588E+00 -0.35585E+00 6976 0.353E+00
DAV: 5 -0.139630290392E+03 -0.61487E-02 -0.61487E-02 8704 0.359E-01 0.311E+01
DAV: 6 -0.127722056157E+03 0.11908E+02 -0.32723E+01 6208 0.113E+01 0.160E+01
DAV: 7 -0.127756788901E+03 -0.34733E-01 -0.26626E+00 8576 0.327E+00 0.874E+00
DAV: 8 -0.127824457535E+03 -0.67669E-01 -0.84051E-01 6208 0.190E+00 0.154E+00
DAV: 9 -0.127771074065E+03 0.53383E-01 -0.30067E-01 7296 0.109E+00 0.486E-01
DAV: 10 -0.127771460513E+03 -0.38645E-03 -0.18762E-02 6912 0.316E-01 0.220E-01
DAV: 11 -0.127773438649E+03 -0.19781E-02 -0.29254E-03 7488 0.143E-01 0.133E-01
DAV: 12 -0.127773363785E+03 0.74864E-04 -0.70893E-04 7616 0.595E-02 0.352E-02
DAV: 13 -0.127773413531E+03 -0.49747E-04 -0.94003E-05 7552 0.208E-02 0.298E-02
DAV: 14 -0.127773410252E+03 0.32794E-05 -0.57154E-05 7488 0.163E-02 0.678E-03
DAV: 15 -0.127773410387E+03 -0.13510E-06 -0.50306E-06 7488 0.524E-03
1 F= -.12777341E+03 E0= -.12777341E+03 d E =-.854188E-25
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127773410458E+03 -0.71428E-07 -0.17423E-07 7744 0.101E-03
DAV: 2 -0.127773410458E+03 -0.41837E-10 -0.25672E-09 5952 0.117E-04
DAV: 3 -0.127773410458E+03 -0.90949E-11 -0.38445E-10 6208 0.386E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.650606781161E+03 -0.65061E+03 0.38058E+03 12397 0.131E+02
RMM: 2 -0.598465598954E+03 0.52141E+02 -0.18589E+02 10474 0.285E+01
RMM: 3 -0.606155946167E+03 -0.76903E+01 -0.40645E+01 13066 0.959E+00
RMM: 4 -0.607542211110E+03 -0.13863E+01 -0.10169E+01 13746 0.401E+00
RMM: 5 -0.607798414097E+03 -0.25620E+00 -0.13250E+00 13788 0.163E+00
RMM: 6 -0.607888424652E+03 -0.90011E-01 -0.15236E-01 13891 0.689E-01
RMM: 7 -0.607923164125E+03 -0.34739E-01 -0.31178E-01 13942 0.300E-01
RMM: 8 -0.607914829654E+03 0.83345E-02 -0.14529E-02 14124 0.141E-01
RMM: 9 -0.607909182731E+03 0.56469E-02 -0.45060E-02 14292 0.719E-02
RMM: 10 -0.607912412327E+03 -0.32296E-02 -0.37879E-03 14556 0.399E-02
RMM: 11 -0.607911498092E+03 0.91424E-03 -0.31110E-02 14770 0.246E-02
RMM: 12 -0.607911570928E+03 -0.72836E-04 -0.12294E-02 14814 0.172E-02
RMM: 13 -0.607910033902E+03 0.15370E-02 -0.83994E-03 14849 0.136E-02
RMM: 14 -0.607910939635E+03 -0.90573E-03 -0.62049E-03 14820 0.118E-02
RMM: 15 -0.607909202382E+03 0.17373E-02 0.64661E-03 14826 0.109E-02
RMM: 16 -0.607911988637E+03 -0.27863E-02 -0.21305E-02 14821 0.105E-02
RMM: 17 -0.607909833976E+03 0.21547E-02 0.46048E-03 14750 0.102E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.641642496126E+03 -0.64164E+03 0.38737E+03 12342 0.129E+02
RMM: 2 -0.597896153207E+03 0.43746E+02 -0.18193E+02 10386 0.281E+01
RMM: 3 -0.605694195038E+03 -0.77980E+01 -0.40772E+01 12801 0.939E+00
RMM: 4 -0.607078383437E+03 -0.13842E+01 -0.10127E+01 13553 0.388E+00
RMM: 5 -0.607349028241E+03 -0.27064E+00 -0.15808E+00 13753 0.150E+00
RMM: 6 -0.607392693609E+03 -0.43665E-01 -0.28589E-01 13868 0.612E-01
RMM: 7 -0.607398714432E+03 -0.60208E-02 -0.50051E-02 13943 0.262E-01
RMM: 8 -0.607399144955E+03 -0.43052E-03 0.23227E-02 14125 0.122E-01
RMM: 9 -0.607400405786E+03 -0.12608E-02 -0.15322E-02 14313 0.623E-02
RMM: 10 -0.607400003888E+03 0.40190E-03 -0.34058E-04 14482 0.343E-02
RMM: 11 -0.607400301208E+03 -0.29732E-03 -0.29698E-03 14718 0.212E-02
RMM: 12 -0.607400101187E+03 0.20002E-03 -0.39080E-04 14681 0.147E-02
RMM: 13 -0.607400153665E+03 -0.52478E-04 -0.24588E-03 14733 0.116E-02
RMM: 14 -0.607400001878E+03 0.15179E-03 -0.37936E-04 14710 0.100E-02
RMM: 15 -0.607400148263E+03 -0.14639E-03 -0.19561E-03 14716 0.924E-03
RMM: 16 -0.607399974720E+03 0.17354E-03 -0.25277E-04 14709 0.885E-03
RMM: 17 -0.607400179102E+03 -0.20438E-03 -0.26941E-03 14675 0.867E-03
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.650287246451E+03 -0.65029E+03 0.38268E+03 12465 0.132E+02
RMM: 2 -0.597704473263E+03 0.52583E+02 -0.18707E+02 10544 0.283E+01
RMM: 3 -0.605468323498E+03 -0.77639E+01 -0.40524E+01 12980 0.950E+00
RMM: 4 -0.606790864999E+03 -0.13225E+01 -0.99150E+00 13793 0.396E+00
RMM: 5 -0.607114096170E+03 -0.32323E+00 -0.17737E+00 13847 0.160E+00
RMM: 6 -0.607158906755E+03 -0.44811E-01 -0.31361E-01 13945 0.676E-01
RMM: 7 -0.607175004151E+03 -0.16097E-01 -0.36951E-02 14008 0.292E-01
RMM: 8 -0.607181919232E+03 -0.69151E-02 0.92925E-02 14141 0.137E-01
RMM: 9 -0.607183133966E+03 -0.12147E-02 -0.35513E-02 14382 0.707E-02
RMM: 10 -0.607183115043E+03 0.18923E-04 0.25546E-03 14594 0.395E-02
RMM: 11 -0.607181873893E+03 0.12411E-02 -0.37513E-03 14785 0.249E-02
RMM: 12 -0.607181330136E+03 0.54376E-03 0.29002E-03 14802 0.178E-02
RMM: 13 -0.607181396767E+03 -0.66631E-04 0.88386E-03 14831 0.145E-02
RMM: 14 -0.607181265822E+03 0.13094E-03 0.16356E-02 14830 0.128E-02
RMM: 15 -0.607181704953E+03 -0.43913E-03 0.61711E-03 14853 0.120E-02
RMM: 16 -0.607181595642E+03 0.10931E-03 0.53639E-03 14820 0.116E-02
RMM: 17 -0.607181822840E+03 -0.22720E-03 0.60632E-03 14809 0.114E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118574571864E+02 -0.11857E+02 -0.68125E+01 12400 0.514E+00
RMM: 2 -0.134429365092E+02 -0.15855E+01 -0.76687E-01 11750 0.129E+00
RMM: 3 -0.134989467578E+02 -0.56010E-01 -0.21044E-01 13773 0.470E-01
RMM: 4 -0.135061989139E+02 -0.72522E-02 -0.31343E-02 14092 0.176E-01
RMM: 5 -0.135073038150E+02 -0.11049E-02 -0.54133E-03 14205 0.702E-02
RMM: 6 -0.135074609976E+02 -0.15718E-03 -0.90625E-04 14169 0.307E-02
RMM: 7 -0.135074900524E+02 -0.29055E-04 -0.51436E-04 14062 0.144E-02
RMM: 8 -0.135074962749E+02 -0.62225E-05 -0.45557E-05 13885 0.712E-03
RMM: 9 -0.135074979946E+02 -0.17196E-05 -0.17081E-04 13695 0.368E-03
RMM: 10 -0.135074984352E+02 -0.44065E-06 0.66763E-06 13375 0.197E-03
change of polarisation eV/A/(eV/A) component 1 : 27.015 -0.127 -0.010
dielectric tensor component 1 : 10.624 -0.045 -0.004
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118138010885E+02 -0.11814E+02 -0.67979E+01 12318 0.509E+00
RMM: 2 -0.131165683314E+02 -0.13028E+01 -0.86699E-01 11610 0.126E+00
RMM: 3 -0.131630655015E+02 -0.46497E-01 -0.17102E-01 13448 0.435E-01
RMM: 4 -0.131696540944E+02 -0.65886E-02 -0.26215E-02 13872 0.161E-01
RMM: 5 -0.131705690916E+02 -0.91500E-03 -0.48074E-03 14024 0.651E-02
RMM: 6 -0.131707271654E+02 -0.15807E-03 -0.85260E-04 14007 0.290E-02
RMM: 7 -0.131707588940E+02 -0.31729E-04 -0.78385E-04 13962 0.136E-02
RMM: 8 -0.131707661748E+02 -0.72809E-05 0.32056E-05 13657 0.676E-03
RMM: 9 -0.131707682098E+02 -0.20350E-05 -0.21151E-04 13374 0.351E-03
RMM: 10 -0.131707688229E+02 -0.61309E-06 0.26894E-05 12851 0.190E-03
RMM: 11 -0.131707690085E+02 -0.18560E-06 -0.72952E-05 12311 0.111E-03
RMM: 12 -0.131707690713E+02 -0.62742E-07 0.11569E-05 11379 0.718E-04
RMM: 13 -0.131707690922E+02 -0.20964E-07 -0.25402E-05 10596 0.534E-04
RMM: 14 -0.131707691010E+02 -0.88006E-08 0.41256E-06 10002 0.449E-04
change of polarisation eV/A/(eV/A) component 2 : -0.127 26.342 -0.114
dielectric tensor component 2 : -0.045 10.384 -0.041
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115058750428E+02 -0.11506E+02 -0.65257E+01 12394 0.515E+00
RMM: 2 -0.130206780636E+02 -0.15148E+01 -0.78139E-01 11849 0.131E+00
RMM: 3 -0.130728114399E+02 -0.52133E-01 -0.18262E-01 13765 0.465E-01
RMM: 4 -0.130794063575E+02 -0.65949E-02 -0.27311E-02 14117 0.176E-01
RMM: 5 -0.130804003530E+02 -0.99400E-03 -0.47951E-03 14208 0.703E-02
RMM: 6 -0.130805499854E+02 -0.14963E-03 -0.77135E-04 14188 0.312E-02
RMM: 7 -0.130805775793E+02 -0.27594E-04 -0.67011E-04 14094 0.146E-02
RMM: 8 -0.130805842208E+02 -0.66415E-05 -0.74887E-05 13837 0.728E-03
RMM: 9 -0.130805858664E+02 -0.16456E-05 -0.16984E-04 13662 0.376E-03
RMM: 10 -0.130805863417E+02 -0.47521E-06 -0.67252E-06 13340 0.203E-03
change of polarisation eV/A/(eV/A) component 3 : -0.010 -0.114 26.161
dielectric tensor component 3 : -0.004 -0.041 10.320
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118574571864E+02 -0.11857E+02 -0.68125E+01 12400 0.514E+00
RMM: 2 -0.134429365092E+02 -0.15855E+01 -0.76687E-01 11750 0.129E+00 0.603E+00
RMM: 3 -0.125766103140E+02 0.86633E+00 -0.17116E+00 11467 0.184E+00 0.302E+00
RMM: 4 -0.122283104322E+02 0.34830E+00 -0.87090E-01 11648 0.145E+00 0.103E+00
RMM: 5 -0.121195575583E+02 0.10875E+00 -0.55839E-02 11580 0.469E-01 0.229E-01
RMM: 6 -0.121065787208E+02 0.12979E-01 -0.18362E-02 13162 0.186E-01 0.130E-01
RMM: 7 -0.120892423265E+02 0.17336E-01 -0.52664E-05 12670 0.948E-02 0.594E-02
RMM: 8 -0.120886425336E+02 0.59979E-03 -0.28443E-03 13656 0.429E-02 0.135E-02
RMM: 9 -0.120864069418E+02 0.22356E-02 0.68508E-03 13818 0.204E-02 0.535E-03
RMM: 10 -0.120861080422E+02 0.29890E-03 0.86149E-03 14180 0.105E-02 0.550E-03
RMM: 11 -0.120884627743E+02 -0.23547E-02 -0.14073E-02 14318 0.603E-03 0.169E-03
RMM: 12 -0.120876994958E+02 0.76328E-03 -0.67810E-03 14354 0.402E-03 0.103E-03
RMM: 13 -0.120844270291E+02 0.32725E-02 0.26237E-02 14403 0.306E-03 0.347E-04
RMM: 14 -0.120865498957E+02 -0.21229E-02 0.50267E-03 14111 0.263E-03 0.257E-04
RMM: 15 -0.120875302654E+02 -0.98037E-03 -0.47990E-03 13421 0.244E-03 0.846E-05
RMM: 16 -0.120879137481E+02 -0.38348E-03 -0.85906E-03 12497 0.235E-03 0.443E-05
RMM: 17 -0.120861898733E+02 0.17239E-02 0.86235E-03 11974 0.232E-03 0.399E-05
RMM: 18 -0.120860167166E+02 0.17316E-03 0.10366E-02 11706 0.230E-03 0.188E-05
RMM: 19 -0.120868109687E+02 -0.79425E-03 0.24331E-03 11652 0.230E-03 0.320E-05
RMM: 20 -0.120875064486E+02 -0.69548E-03 -0.45261E-03 11451 0.230E-03 0.123E-05
RMM: 21 -0.120865036108E+02 0.10028E-02 0.55105E-03 11400 0.230E-03 0.270E-05
RMM: 22 -0.120861161514E+02 0.38746E-03 0.93903E-03 11287 0.230E-03 0.148E-05
RMM: 23 -0.120863173824E+02 -0.20123E-03 0.73790E-03 11165 0.230E-03 0.255E-05
RMM: 24 -0.120867494223E+02 -0.43204E-03 0.30568E-03 11110 0.230E-03 0.175E-05
RMM: 25 -0.120863409554E+02 0.40847E-03 0.71455E-03 10956 0.229E-03 0.240E-05
RMM: 26 -0.120872297914E+02 -0.88884E-03 -0.17498E-03 10887 0.229E-03 0.191E-05
RMM: 27 -0.120863637836E+02 0.86601E-03 0.68958E-03 10768 0.229E-03 0.234E-05
RMM: 28 -0.120863367834E+02 0.27000E-04 0.71785E-03 10717 0.229E-03 0.206E-05
RMM: 29 -0.120868334777E+02 -0.49669E-03 0.22223E-03 10614 0.229E-03 0.227E-05
change of polarisation eV/A/(eV/A) component 1 : 25.230 -0.123 -0.009
dielectric tensor component 1 : 9.988 -0.044 -0.003
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118138010834E+02 -0.11814E+02 -0.67979E+01 16071 0.509E+00
RMM: 2 -0.131165679358E+02 -0.13028E+01 -0.86699E-01 15316 0.126E+00 0.602E+00
RMM: 3 -0.122207321671E+02 0.89584E+00 -0.17180E+00 14880 0.183E+00 0.302E+00
RMM: 4 -0.118826662358E+02 0.33807E+00 -0.85987E-01 15027 0.142E+00 0.105E+00
RMM: 5 -0.117871487806E+02 0.95517E-01 -0.54543E-02 15090 0.453E-01 0.284E-01
RMM: 6 -0.117598177391E+02 0.27331E-01 -0.14739E-02 16779 0.184E-01 0.143E-01
RMM: 7 -0.117453285693E+02 0.14489E-01 -0.33545E-03 16522 0.932E-02 0.604E-02
RMM: 8 -0.117413832921E+02 0.39453E-02 -0.11108E-03 17845 0.422E-02 0.148E-02
RMM: 9 -0.117410629066E+02 0.32039E-03 -0.62309E-04 17975 0.208E-02 0.547E-03
RMM: 10 -0.117404327771E+02 0.63013E-03 0.76749E-04 18613 0.110E-02 0.567E-03
RMM: 11 -0.117406167838E+02 -0.18401E-03 0.12774E-04 18617 0.704E-03 0.115E-03
RMM: 12 -0.117405851431E+02 0.31641E-04 0.19042E-04 18733 0.524E-03 0.577E-04
RMM: 13 -0.117406230612E+02 -0.37918E-04 0.11606E-04 18786 0.435E-03 0.372E-04
RMM: 14 -0.117406206565E+02 0.24047E-05 0.13669E-04 18244 0.395E-03 0.891E-05
RMM: 15 -0.117406230988E+02 -0.24423E-05 0.60887E-05 17247 0.376E-03 0.137E-04
RMM: 16 -0.117406143423E+02 0.87565E-05 0.16592E-04 16336 0.367E-03 0.346E-05
RMM: 17 -0.117406211247E+02 -0.67824E-05 0.10029E-04 15743 0.363E-03 0.624E-05
RMM: 18 -0.117406187678E+02 0.23569E-05 0.12730E-04 15393 0.362E-03 0.219E-05
RMM: 19 -0.117406188382E+02 -0.70423E-07 0.11938E-04 15203 0.361E-03 0.409E-05
RMM: 20 -0.117406166154E+02 0.22228E-05 0.14104E-04 15036 0.361E-03 0.129E-05
RMM: 21 -0.117406160761E+02 0.53924E-06 0.14318E-04 14953 0.361E-03 0.296E-05
RMM: 22 -0.117406175592E+02 -0.14831E-05 0.12979E-04 14805 0.360E-03 0.128E-05
RMM: 23 -0.117406169118E+02 0.64740E-06 0.13621E-04 14712 0.360E-03 0.248E-05
RMM: 24 -0.117406193351E+02 -0.24233E-05 0.11093E-04 14550 0.360E-03 0.137E-05
RMM: 25 -0.117406230872E+02 -0.37521E-05 0.73321E-05 14516 0.360E-03 0.241E-05
RMM: 26 -0.117406184606E+02 0.46266E-05 0.11876E-04 14383 0.360E-03 0.146E-05
RMM: 27 -0.117406137240E+02 0.47365E-05 0.16691E-04 14266 0.360E-03 0.236E-05
RMM: 28 -0.117406206948E+02 -0.69707E-05 0.98759E-05 14212 0.360E-03 0.162E-05
RMM: 29 -0.117406195500E+02 0.11447E-05 0.10917E-04 14115 0.360E-03 0.236E-05
RMM: 30 -0.117406217926E+02 -0.22426E-05 0.87989E-05 14001 0.360E-03 0.167E-05
RMM: 31 -0.117406182604E+02 0.35322E-05 0.12029E-04 13997 0.360E-03 0.241E-05
RMM: 32 -0.117406206864E+02 -0.24259E-05 0.99272E-05 13927 0.360E-03 0.173E-05
RMM: 33 -0.117406177756E+02 0.29107E-05 0.13027E-04 13890 0.360E-03 0.238E-05
RMM: 34 -0.117406172801E+02 0.49549E-06 0.13577E-04 13779 0.360E-03 0.177E-05
RMM: 35 -0.117406141624E+02 0.31177E-05 0.16448E-04 13793 0.360E-03 0.239E-05
RMM: 36 -0.117406239304E+02 -0.97680E-05 0.70483E-05 13748 0.360E-03 0.178E-05
RMM: 37 -0.117406191109E+02 0.48195E-05 0.11487E-04 13715 0.360E-03 0.243E-05
RMM: 38 -0.117406199313E+02 -0.82041E-06 0.10912E-04 13628 0.360E-03 0.182E-05
RMM: 39 -0.117406199739E+02 -0.42582E-07 0.10672E-04 13595 0.360E-03 0.242E-05
RMM: 40 -0.117406187484E+02 0.12254E-05 0.12046E-04 13581 0.360E-03 0.184E-05
RMM: 41 -0.117406186873E+02 0.61112E-07 0.11819E-04 13559 0.360E-03 0.241E-05
RMM: 42 -0.117406181978E+02 0.48948E-06 0.12476E-04 13541 0.360E-03 0.186E-05
RMM: 43 -0.117406201795E+02 -0.19817E-05 0.10360E-04 13486 0.360E-03 0.243E-05
RMM: 44 -0.117406203247E+02 -0.14521E-06 0.10297E-04 13426 0.360E-03 0.188E-05
RMM: 45 -0.117406197464E+02 0.57829E-06 0.10848E-04 13393 0.360E-03 0.234E-05
RMM: 46 -0.117406206462E+02 -0.89979E-06 0.99753E-05 13456 0.360E-03 0.184E-05
RMM: 47 -0.117406183980E+02 0.22482E-05 0.12160E-04 13400 0.360E-03 0.238E-05
RMM: 48 -0.117406165605E+02 0.18375E-05 0.14153E-04 13369 0.360E-03 0.198E-05
RMM: 49 -0.117406217480E+02 -0.51876E-05 0.89296E-05 13364 0.360E-03 0.216E-05
RMM: 50 -0.117406199625E+02 0.17855E-05 0.10638E-04 13325 0.360E-03 0.198E-05
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.508 -0.000
dielectric tensor component 2 : 0.000 9.731 -0.000
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.115058750428E+02 -0.11506E+02 -0.65257E+01 12394 0.515E+00
RMM: 2 -0.130206780636E+02 -0.15148E+01 -0.78139E-01 11849 0.131E+00 0.604E+00
RMM: 3 -0.120495762923E+02 0.97110E+00 -0.18106E+00 11463 0.188E+00 0.300E+00
RMM: 4 -0.117213095434E+02 0.32827E+00 -0.82586E-01 11782 0.139E+00 0.111E+00
RMM: 5 -0.116246585598E+02 0.96651E-01 -0.49882E-02 11805 0.447E-01 0.391E-01
RMM: 6 -0.115866518868E+02 0.38007E-01 -0.12324E-02 12739 0.197E-01 0.167E-01
RMM: 7 -0.115714357347E+02 0.15216E-01 -0.48334E-03 12859 0.962E-02 0.674E-02
RMM: 8 -0.115668925900E+02 0.45431E-02 -0.73679E-04 13690 0.443E-02 0.168E-02
RMM: 9 -0.115649803149E+02 0.19123E-02 -0.11115E-04 13964 0.222E-02 0.545E-03
RMM: 10 -0.115650266688E+02 -0.46354E-04 0.10882E-03 14387 0.117E-02 0.432E-03
RMM: 11 -0.115650443728E+02 -0.17704E-04 -0.30736E-04 14492 0.743E-03 0.183E-03
RMM: 12 -0.115650649322E+02 -0.20559E-04 0.29630E-05 14298 0.565E-03 0.520E-04
RMM: 13 -0.115650943980E+02 -0.29466E-04 -0.10932E-03 14541 0.468E-03 0.326E-04
RMM: 14 -0.115650866497E+02 0.77483E-05 -0.10478E-03 14354 0.423E-03 0.146E-04
RMM: 15 -0.115650860899E+02 0.55982E-06 -0.10784E-03 13659 0.402E-03 0.120E-04
RMM: 16 -0.115650813632E+02 0.47266E-05 -0.10505E-03 12712 0.393E-03 0.300E-05
RMM: 17 -0.115650942970E+02 -0.12934E-04 -0.11524E-03 12238 0.389E-03 0.476E-05
RMM: 18 -0.115650864035E+02 0.78935E-05 -0.10741E-03 11983 0.388E-03 0.213E-05
RMM: 19 -0.115650903723E+02 -0.39687E-05 -0.10931E-03 11858 0.387E-03 0.349E-05
RMM: 20 -0.115650839578E+02 0.64145E-05 -0.10461E-03 11741 0.387E-03 0.160E-05
RMM: 21 -0.115650912099E+02 -0.72522E-05 -0.11274E-03 11612 0.387E-03 0.313E-05
RMM: 22 -0.115650834506E+02 0.77594E-05 -0.10316E-03 11528 0.387E-03 0.194E-05
RMM: 23 -0.115650887383E+02 -0.52877E-05 -0.10930E-03 11388 0.387E-03 0.316E-05
RMM: 24 -0.115650842585E+02 0.44798E-05 -0.10479E-03 11319 0.387E-03 0.217E-05
RMM: 25 -0.115650920233E+02 -0.77648E-05 -0.11159E-03 11205 0.387E-03 0.304E-05
RMM: 26 -0.115650852802E+02 0.67431E-05 -0.10485E-03 11113 0.387E-03 0.210E-05
RMM: 27 -0.115650854577E+02 -0.17751E-06 -0.10767E-03 10996 0.387E-03 0.304E-05
RMM: 28 -0.115650854437E+02 0.13991E-07 -0.10406E-03 10896 0.387E-03 0.207E-05
RMM: 29 -0.115650895752E+02 -0.41315E-05 -0.11159E-03 10788 0.387E-03 0.297E-05
RMM: 30 -0.115650851399E+02 0.44353E-05 -0.10405E-03 10728 0.387E-03 0.226E-05
RMM: 31 -0.115650867944E+02 -0.16545E-05 -0.10739E-03 10642 0.387E-03 0.299E-05
RMM: 32 -0.115650865109E+02 0.28345E-06 -0.10595E-03 10600 0.387E-03 0.231E-05
RMM: 33 -0.115650901341E+02 -0.36232E-05 -0.11019E-03 10572 0.387E-03 0.301E-05
RMM: 34 -0.115650860122E+02 0.41219E-05 -0.10470E-03 10493 0.387E-03 0.245E-05
RMM: 35 -0.115650877327E+02 -0.17205E-05 -0.10862E-03 10434 0.387E-03 0.317E-05
RMM: 36 -0.115650895854E+02 -0.18527E-05 -0.10868E-03 10416 0.387E-03 0.264E-05
RMM: 37 -0.115650922296E+02 -0.26442E-05 -0.11333E-03 10381 0.387E-03 0.296E-05
RMM: 38 -0.115650837643E+02 0.84654E-05 -0.10357E-03 10313 0.387E-03 0.246E-05
RMM: 39 -0.115650909971E+02 -0.72328E-05 -0.11180E-03 10324 0.387E-03 0.302E-05
RMM: 40 -0.115650880093E+02 0.29878E-05 -0.10735E-03 10281 0.387E-03 0.260E-05
RMM: 41 -0.115650898398E+02 -0.18305E-05 -0.11036E-03 10226 0.387E-03 0.300E-05
RMM: 42 -0.115650850815E+02 0.47583E-05 -0.10407E-03 10199 0.387E-03 0.269E-05
RMM: 43 -0.115650923420E+02 -0.72605E-05 -0.11456E-03 10121 0.387E-03 0.306E-05
RMM: 44 -0.115650874420E+02 0.49001E-05 -0.10582E-03 10190 0.387E-03 0.266E-05
RMM: 45 -0.115650896433E+02 -0.22013E-05 -0.11148E-03 10154 0.387E-03 0.311E-05
RMM: 46 -0.115650865172E+02 0.31261E-05 -0.10573E-03 10058 0.387E-03 0.283E-05
change of polarisation eV/A/(eV/A) component 3 : -0.009 -0.114 24.153
dielectric tensor component 3 : -0.003 -0.041 9.604
Born effective charges drift removed