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 0.604859419258E+03 0.60486E+03 -0.54179E+04 5120 0.668E+02
DAV: 2 -0.991678664199E+02 -0.70403E+03 -0.69360E+03 7616 0.185E+02
DAV: 3 -0.139260897822E+03 -0.40093E+02 -0.40034E+02 10048 0.401E+01
DAV: 4 -0.139613718022E+03 -0.35282E+00 -0.35279E+00 7104 0.352E+00
DAV: 5 -0.139619810973E+03 -0.60930E-02 -0.60929E-02 8704 0.356E-01 0.311E+01
DAV: 6 -0.127723183698E+03 0.11897E+02 -0.32704E+01 6208 0.113E+01 0.160E+01
DAV: 7 -0.127757601379E+03 -0.34418E-01 -0.26575E+00 8704 0.327E+00 0.874E+00
DAV: 8 -0.127824788998E+03 -0.67188E-01 -0.83608E-01 6144 0.190E+00 0.153E+00
DAV: 9 -0.127771795067E+03 0.52994E-01 -0.29866E-01 7360 0.109E+00 0.484E-01
DAV: 10 -0.127772192283E+03 -0.39722E-03 -0.18654E-02 6912 0.315E-01 0.220E-01
DAV: 11 -0.127774159525E+03 -0.19672E-02 -0.29119E-03 7424 0.143E-01 0.133E-01
DAV: 12 -0.127774087454E+03 0.72071E-04 -0.68069E-04 7616 0.584E-02 0.356E-02
DAV: 13 -0.127774137176E+03 -0.49722E-04 -0.87403E-05 7552 0.201E-02 0.294E-02
DAV: 14 -0.127774134429E+03 0.27472E-05 -0.56038E-05 7488 0.161E-02 0.678E-03
DAV: 15 -0.127774134567E+03 -0.13755E-06 -0.51380E-06 7488 0.529E-03
1 F= -.12777413E+03 E0= -.12777413E+03 d E =-.156715E-23
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.127774134639E+03 -0.71816E-07 -0.17592E-07 7680 0.990E-04
DAV: 2 -0.127774134639E+03 -0.29468E-09 -0.27660E-09 5952 0.118E-04
DAV: 3 -0.127774134639E+03 -0.18190E-10 -0.38796E-10 6144 0.374E-05
Linear response G [H, r] |phi>, progress :
Direction: 1
N E dE d eps ncg rms
RMM: 1 -0.650139799062E+03 -0.65014E+03 0.38142E+03 12385 0.131E+02
RMM: 2 -0.598448631698E+03 0.51691E+02 -0.18720E+02 10496 0.285E+01
RMM: 3 -0.606042963470E+03 -0.75943E+01 -0.40403E+01 13066 0.959E+00
RMM: 4 -0.607457792940E+03 -0.14148E+01 -0.10161E+01 13748 0.403E+00
RMM: 5 -0.607772577906E+03 -0.31478E+00 -0.17993E+00 13791 0.164E+00
RMM: 6 -0.607785279013E+03 -0.12701E-01 0.83475E-02 13887 0.694E-01
RMM: 7 -0.607840470371E+03 -0.55191E-01 -0.10499E-01 13943 0.303E-01
RMM: 8 -0.607843999679E+03 -0.35293E-02 -0.12316E-02 14106 0.142E-01
RMM: 9 -0.607834836493E+03 0.91632E-02 0.75850E-02 14290 0.730E-02
RMM: 10 -0.607842865782E+03 -0.80293E-02 0.18864E-02 14465 0.406E-02
RMM: 11 -0.607842775361E+03 0.90420E-04 0.58044E-04 14658 0.256E-02
RMM: 12 -0.607842810863E+03 -0.35502E-04 0.99580E-03 14745 0.182E-02
RMM: 13 -0.607843370900E+03 -0.56004E-03 0.37973E-03 14784 0.147E-02
RMM: 14 -0.607842962689E+03 0.40821E-03 0.53468E-03 14794 0.131E-02
RMM: 15 -0.607843248650E+03 -0.28596E-03 0.58614E-03 14813 0.122E-02
RMM: 16 -0.607843200530E+03 0.48120E-04 0.43597E-03 14771 0.118E-02
RMM: 17 -0.607843203207E+03 -0.26770E-05 0.42164E-03 14737 0.116E-02
Linear response G [H, r] |phi>, progress :
Direction: 2
N E dE d eps ncg rms
RMM: 1 -0.643093408469E+03 -0.64309E+03 0.38666E+03 12312 0.129E+02
RMM: 2 -0.597750490486E+03 0.45343E+02 -0.18173E+02 10382 0.284E+01
RMM: 3 -0.605774881818E+03 -0.80244E+01 -0.40628E+01 12831 0.948E+00
RMM: 4 -0.607184006104E+03 -0.14091E+01 -0.10217E+01 13579 0.396E+00
RMM: 5 -0.607470832425E+03 -0.28683E+00 -0.16195E+00 13751 0.154E+00
RMM: 6 -0.607517090459E+03 -0.46258E-01 -0.29772E-01 13884 0.632E-01
RMM: 7 -0.607523695406E+03 -0.66049E-02 -0.55018E-02 13917 0.272E-01
RMM: 8 -0.607526913378E+03 -0.32180E-02 -0.67455E-03 14117 0.127E-01
RMM: 9 -0.607528283392E+03 -0.13700E-02 0.33434E-03 14290 0.649E-02
RMM: 10 -0.607528178712E+03 0.10468E-03 0.38723E-03 14480 0.361E-02
RMM: 11 -0.607528485392E+03 -0.30668E-03 -0.14936E-03 14739 0.228E-02
RMM: 12 -0.607528405963E+03 0.79429E-04 0.20941E-03 14755 0.161E-02
RMM: 13 -0.607528592021E+03 -0.18606E-03 -0.20288E-03 14828 0.130E-02
RMM: 14 -0.607528311214E+03 0.28081E-03 0.24248E-03 14842 0.115E-02
RMM: 15 -0.607528685000E+03 -0.37379E-03 -0.19092E-03 14845 0.107E-02
RMM: 16 -0.607528276011E+03 0.40899E-03 0.14278E-03 14819 0.103E-02
RMM: 17 -0.607528803405E+03 -0.52739E-03 -0.28767E-03 14756 0.101E-02
Linear response G [H, r] |phi>, progress :
Direction: 3
N E dE d eps ncg rms
RMM: 1 -0.650483266842E+03 -0.65048E+03 0.38181E+03 12445 0.132E+02
RMM: 2 -0.597771993965E+03 0.52711E+02 -0.18827E+02 10536 0.285E+01
RMM: 3 -0.605527608525E+03 -0.77556E+01 -0.40657E+01 13051 0.952E+00
RMM: 4 -0.606855262974E+03 -0.13277E+01 -0.10037E+01 13791 0.398E+00
RMM: 5 -0.607166561950E+03 -0.31130E+00 -0.18235E+00 13846 0.161E+00
RMM: 6 -0.607226114212E+03 -0.59552E-01 -0.35799E-01 13934 0.681E-01
RMM: 7 -0.607229085680E+03 -0.29715E-02 -0.15992E-01 13998 0.295E-01
RMM: 8 -0.607234227373E+03 -0.51417E-02 -0.15173E-01 14120 0.139E-01
RMM: 9 -0.607230180457E+03 0.40469E-02 -0.49627E-02 14312 0.715E-02
RMM: 10 -0.607228331778E+03 0.18487E-02 0.72439E-03 14501 0.398E-02
RMM: 11 -0.607227579715E+03 0.75206E-03 0.79291E-04 14725 0.250E-02
RMM: 12 -0.607227639357E+03 -0.59641E-04 0.56111E-03 14772 0.179E-02
RMM: 13 -0.607226797842E+03 0.84151E-03 0.11157E-02 14840 0.147E-02
RMM: 14 -0.607227612049E+03 -0.81421E-03 0.27833E-03 14818 0.131E-02
RMM: 15 -0.607226829752E+03 0.78230E-03 0.93782E-03 14830 0.124E-02
RMM: 16 -0.607227221160E+03 -0.39141E-03 0.76431E-03 14794 0.120E-02
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118346220117E+02 -0.11835E+02 -0.67923E+01 12407 0.514E+00
RMM: 2 -0.134232297163E+02 -0.15886E+01 -0.76137E-01 11733 0.129E+00
RMM: 3 -0.134792725494E+02 -0.56043E-01 -0.21322E-01 13746 0.471E-01
RMM: 4 -0.134864944520E+02 -0.72219E-02 -0.31222E-02 14114 0.176E-01
RMM: 5 -0.134875959152E+02 -0.11015E-02 -0.54019E-03 14196 0.701E-02
RMM: 6 -0.134877566382E+02 -0.16072E-03 -0.11299E-03 14160 0.305E-02
RMM: 7 -0.134877855185E+02 -0.28880E-04 -0.56909E-04 14076 0.143E-02
RMM: 8 -0.134877912955E+02 -0.57771E-05 -0.42271E-06 13863 0.706E-03
RMM: 9 -0.134877929811E+02 -0.16855E-05 -0.19489E-04 13687 0.366E-03
RMM: 10 -0.134877934137E+02 -0.43262E-06 0.68360E-06 13370 0.197E-03
change of polarisation eV/A/(eV/A) component 1 : 26.976 -0.127 0.017
dielectric tensor component 1 : 10.610 -0.045 0.006
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118669693131E+02 -0.11867E+02 -0.68418E+01 12326 0.510E+00
RMM: 2 -0.131790382569E+02 -0.13121E+01 -0.86675E-01 11635 0.127E+00
RMM: 3 -0.132259139270E+02 -0.46876E-01 -0.16980E-01 13456 0.435E-01
RMM: 4 -0.132325546703E+02 -0.66407E-02 -0.25727E-02 13874 0.161E-01
RMM: 5 -0.132334636662E+02 -0.90900E-03 -0.47635E-03 14049 0.652E-02
RMM: 6 -0.132336198292E+02 -0.15616E-03 -0.10553E-03 14055 0.291E-02
RMM: 7 -0.132336514856E+02 -0.31656E-04 -0.82576E-04 13975 0.138E-02
RMM: 8 -0.132336589905E+02 -0.75049E-05 0.11854E-04 13713 0.686E-03
RMM: 9 -0.132336610815E+02 -0.20910E-05 -0.26407E-04 13419 0.359E-03
RMM: 10 -0.132336617119E+02 -0.63041E-06 0.20944E-05 13038 0.194E-03
RMM: 11 -0.132336619050E+02 -0.19314E-06 -0.90310E-05 12530 0.112E-03
RMM: 12 -0.132336619547E+02 -0.49703E-07 0.10395E-05 11582 0.720E-04
RMM: 13 -0.132336619757E+02 -0.20954E-07 -0.33549E-05 10787 0.527E-04
RMM: 14 -0.132336619843E+02 -0.86260E-08 0.42072E-06 10209 0.436E-04
change of polarisation eV/A/(eV/A) component 2 : -0.127 26.467 -0.116
dielectric tensor component 2 : -0.045 10.429 -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 -0.114592215479E+02 -0.11459E+02 -0.64819E+01 12371 0.515E+00
RMM: 2 -0.130020154031E+02 -0.15428E+01 -0.77614E-01 11801 0.131E+00
RMM: 3 -0.130544943769E+02 -0.52479E-01 -0.18594E-01 13749 0.468E-01
RMM: 4 -0.130611244810E+02 -0.66301E-02 -0.27704E-02 14108 0.177E-01
RMM: 5 -0.130621330924E+02 -0.10086E-02 -0.48075E-03 14208 0.708E-02
RMM: 6 -0.130622875187E+02 -0.15443E-03 -0.89768E-04 14198 0.313E-02
RMM: 7 -0.130623159349E+02 -0.28416E-04 -0.64624E-04 14120 0.147E-02
RMM: 8 -0.130623225661E+02 -0.66311E-05 -0.22626E-05 13850 0.730E-03
RMM: 9 -0.130623242967E+02 -0.17307E-05 -0.17275E-04 13657 0.378E-03
RMM: 10 -0.130623247961E+02 -0.49939E-06 0.62339E-06 13412 0.203E-03
change of polarisation eV/A/(eV/A) component 3 : 0.017 -0.116 26.125
dielectric tensor component 3 : 0.006 -0.041 10.307
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118346220116E+02 -0.11835E+02 -0.67923E+01 12407 0.514E+00
RMM: 2 -0.134232297163E+02 -0.15886E+01 -0.76137E-01 11733 0.129E+00 0.603E+00
RMM: 3 -0.125663400931E+02 0.85689E+00 -0.17086E+00 11435 0.184E+00 0.301E+00
RMM: 4 -0.122156600247E+02 0.35068E+00 -0.86670E-01 11651 0.145E+00 0.103E+00
RMM: 5 -0.121171544684E+02 0.98506E-01 -0.52009E-02 11602 0.467E-01 0.230E-01
RMM: 6 -0.120957181983E+02 0.21436E-01 -0.16818E-02 13203 0.186E-01 0.131E-01
RMM: 7 -0.120830228169E+02 0.12695E-01 -0.32983E-03 12798 0.930E-02 0.594E-02
RMM: 8 -0.120786258268E+02 0.43970E-02 -0.49468E-04 13800 0.427E-02 0.159E-02
RMM: 9 -0.120780535671E+02 0.57226E-03 0.79899E-04 14058 0.212E-02 0.510E-03
RMM: 10 -0.120775833624E+02 0.47020E-03 0.45858E-04 14458 0.120E-02 0.381E-03
RMM: 11 -0.120776087869E+02 -0.25424E-04 0.89227E-04 14446 0.812E-03 0.148E-03
RMM: 12 -0.120776536559E+02 -0.44869E-04 0.37551E-04 14441 0.644E-03 0.318E-04
RMM: 13 -0.120776478039E+02 0.58520E-05 0.56677E-04 14473 0.559E-03 0.321E-04
RMM: 14 -0.120776728180E+02 -0.25014E-04 0.27838E-04 14004 0.519E-03 0.128E-04
RMM: 15 -0.120776586069E+02 0.14211E-04 0.40212E-04 13337 0.502E-03 0.989E-05
RMM: 16 -0.120776570344E+02 0.15726E-05 0.41727E-04 12608 0.494E-03 0.325E-05
RMM: 17 -0.120776587226E+02 -0.16883E-05 0.41204E-04 12223 0.490E-03 0.412E-05
RMM: 18 -0.120776520352E+02 0.66875E-05 0.49846E-04 12046 0.489E-03 0.167E-05
RMM: 19 -0.120776751999E+02 -0.23165E-04 0.27777E-04 11922 0.488E-03 0.283E-05
RMM: 20 -0.120776307819E+02 0.44418E-04 0.71686E-04 11814 0.488E-03 0.163E-05
RMM: 21 -0.120776797731E+02 -0.48991E-04 0.20375E-04 11699 0.488E-03 0.270E-05
RMM: 22 -0.120776481709E+02 0.31602E-04 0.53369E-04 11567 0.488E-03 0.237E-05
RMM: 23 -0.120776771948E+02 -0.29024E-04 0.23946E-04 11466 0.488E-03 0.280E-05
RMM: 24 -0.120776126523E+02 0.64543E-04 0.89032E-04 11411 0.488E-03 0.333E-05
RMM: 25 -0.120776732502E+02 -0.60598E-04 0.27380E-04 11279 0.488E-03 0.317E-05
RMM: 26 -0.120776325603E+02 0.40690E-04 0.69485E-04 11248 0.488E-03 0.348E-05
change of polarisation eV/A/(eV/A) component 1 : 25.193 -0.123 0.014
dielectric tensor component 1 : 9.975 -0.044 0.005
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.118669692065E+02 -0.11867E+02 -0.68418E+01 16087 0.510E+00
RMM: 2 -0.131790453372E+02 -0.13121E+01 -0.86675E-01 15361 0.127E+00 0.603E+00
RMM: 3 -0.122771341044E+02 0.90191E+00 -0.17045E+00 14982 0.183E+00 0.302E+00
RMM: 4 -0.119402446839E+02 0.33689E+00 -0.84926E-01 15044 0.143E+00 0.105E+00
RMM: 5 -0.118400539683E+02 0.10019E+00 -0.53003E-02 15123 0.455E-01 0.280E-01
RMM: 6 -0.118183838670E+02 0.21670E-01 -0.14646E-02 16875 0.185E-01 0.143E-01
RMM: 7 -0.117996790132E+02 0.18705E-01 -0.34437E-03 16467 0.933E-02 0.614E-02
RMM: 8 -0.117989195802E+02 0.75943E-03 -0.54204E-04 17689 0.421E-02 0.148E-02
RMM: 9 -0.117971526629E+02 0.17669E-02 0.27787E-05 18024 0.203E-02 0.562E-03
RMM: 10 -0.117972099572E+02 -0.57294E-04 0.29218E-04 18781 0.103E-02 0.556E-03
RMM: 11 -0.117971707339E+02 0.39223E-04 -0.56392E-04 18847 0.621E-03 0.118E-03
RMM: 12 -0.117971923992E+02 -0.21665E-04 -0.49923E-04 18976 0.442E-03 0.535E-04
RMM: 13 -0.117972046634E+02 -0.12264E-04 -0.50000E-04 19004 0.355E-03 0.375E-04
RMM: 14 -0.117972009196E+02 0.37438E-05 -0.49520E-04 18600 0.315E-03 0.848E-05
RMM: 15 -0.117972013344E+02 -0.41486E-06 -0.49161E-04 17754 0.297E-03 0.126E-04
RMM: 16 -0.117972036690E+02 -0.23346E-05 -0.50571E-04 17044 0.288E-03 0.255E-05
RMM: 17 -0.117972046024E+02 -0.93340E-06 -0.51011E-04 16383 0.284E-03 0.489E-05
RMM: 18 -0.117972041147E+02 0.48765E-06 -0.50949E-04 16178 0.282E-03 0.182E-05
RMM: 19 -0.117972053414E+02 -0.12267E-05 -0.52418E-04 15975 0.281E-03 0.317E-05
RMM: 20 -0.117972037537E+02 0.15878E-05 -0.51400E-04 15848 0.281E-03 0.163E-05
RMM: 21 -0.117972030604E+02 0.69330E-06 -0.50351E-04 15670 0.281E-03 0.260E-05
RMM: 22 -0.117972038600E+02 -0.79959E-06 -0.50512E-04 15553 0.280E-03 0.183E-05
RMM: 23 -0.117972037455E+02 0.11450E-06 -0.51039E-04 15414 0.280E-03 0.234E-05
RMM: 24 -0.117972035882E+02 0.15728E-06 -0.50288E-04 15358 0.280E-03 0.196E-05
RMM: 25 -0.117972046695E+02 -0.10813E-05 -0.52074E-04 15229 0.280E-03 0.228E-05
RMM: 26 -0.117972041202E+02 0.54925E-06 -0.51013E-04 15131 0.280E-03 0.197E-05
RMM: 27 -0.117972046036E+02 -0.48339E-06 -0.51591E-04 15026 0.280E-03 0.226E-05
RMM: 28 -0.117972033208E+02 0.12828E-05 -0.50261E-04 15007 0.280E-03 0.197E-05
RMM: 29 -0.117972030878E+02 0.23306E-06 -0.49952E-04 14970 0.280E-03 0.211E-05
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.635 0.000
dielectric tensor component 2 : 0.000 9.776 0.000
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.114592215479E+02 -0.11459E+02 -0.64819E+01 12371 0.515E+00
RMM: 2 -0.130020154031E+02 -0.15428E+01 -0.77614E-01 11801 0.131E+00 0.604E+00
RMM: 3 -0.120293736701E+02 0.97264E+00 -0.18132E+00 11462 0.189E+00 0.300E+00
RMM: 4 -0.117015618671E+02 0.32781E+00 -0.81339E-01 11774 0.139E+00 0.111E+00
RMM: 5 -0.116044484212E+02 0.97113E-01 -0.50141E-02 11809 0.447E-01 0.391E-01
RMM: 6 -0.115665537390E+02 0.37895E-01 -0.13762E-02 12662 0.196E-01 0.165E-01
RMM: 7 -0.115501696752E+02 0.16384E-01 -0.35438E-03 12645 0.970E-02 0.611E-02
RMM: 8 -0.115464219270E+02 0.37477E-02 -0.14100E-03 13507 0.443E-02 0.146E-02
RMM: 9 -0.115452154104E+02 0.12065E-02 -0.46932E-04 13705 0.212E-02 0.635E-03
RMM: 10 -0.115451651207E+02 0.50290E-04 0.88516E-04 14083 0.106E-02 0.716E-03
RMM: 11 -0.115452817482E+02 -0.11663E-03 0.11250E-03 14126 0.581E-03 0.925E-04
RMM: 12 -0.115452731188E+02 0.86294E-05 0.10316E-03 14271 0.339E-03 0.101E-03
RMM: 13 -0.115452766857E+02 -0.35669E-05 0.11692E-03 14282 0.228E-03 0.161E-04
RMM: 14 -0.115452805615E+02 -0.38758E-05 0.11236E-03 13907 0.180E-03 0.161E-04
RMM: 15 -0.115452881135E+02 -0.75520E-05 0.11407E-03 13099 0.160E-03 0.541E-05
RMM: 16 -0.115452832774E+02 0.48361E-05 0.10901E-03 12412 0.151E-03 0.434E-05
RMM: 17 -0.115452900438E+02 -0.67664E-05 0.10293E-03 12030 0.148E-03 0.203E-05
RMM: 18 -0.115452821306E+02 0.79132E-05 0.11077E-03 11847 0.146E-03 0.293E-05
RMM: 19 -0.115452837732E+02 -0.16427E-05 0.10823E-03 11683 0.145E-03 0.157E-05
RMM: 20 -0.115452880589E+02 -0.42856E-05 0.10661E-03 11571 0.145E-03 0.225E-05
RMM: 21 -0.115452851833E+02 0.28756E-05 0.10933E-03 11507 0.145E-03 0.952E-06
change of polarisation eV/A/(eV/A) component 3 : 0.014 -0.116 24.115
dielectric tensor component 3 : 0.005 -0.041 9.591
Born effective charges drift removed