running 32 mpi-ranks, on 1 nodes
distrk: each k-point on 32 cores, 1 groups
distr: one band on 1 cores, 32 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO H
POSCAR found : 3 types and 221 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
Machine learning selected
Setting communicators for machine learning
Initializing machine learning
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 0.570645369712E+04 0.57065E+04 -0.56315E+05 11264 0.132E+03
DAV: 2 -0.145560056828E+04 -0.71621E+04 -0.70205E+04 13408 0.324E+02
DAV: 3 -0.178848270896E+04 -0.33288E+03 -0.33078E+03 13280 0.744E+01
DAV: 4 -0.179274825911E+04 -0.42656E+01 -0.42457E+01 13056 0.901E+00
DAV: 5 -0.179282646574E+04 -0.78207E-01 -0.78082E-01 12864 0.107E+00 0.106E+02
DAV: 6 -0.163073660975E+04 0.16209E+03 -0.76083E+02 12640 0.310E+01 0.500E+01
DAV: 7 -0.162905466234E+04 0.16819E+01 -0.12539E+02 14528 0.120E+01 0.235E+01
DAV: 8 -0.162694975991E+04 0.21049E+01 -0.52509E+01 14688 0.729E+00 0.144E+01
DAV: 9 -0.162650758556E+04 0.44217E+00 -0.36370E+01 14848 0.460E+00 0.953E+00
DAV: 10 -0.162583630542E+04 0.67128E+00 -0.18159E+01 15072 0.331E+00 0.855E+00
DAV: 11 -0.162559551515E+04 0.24079E+00 -0.62699E+00 14048 0.154E+00 0.651E+00
DAV: 12 -0.162560197115E+04 -0.64560E-02 -0.70749E+00 14560 0.150E+00 0.664E+00
DAV: 13 -0.162532879654E+04 0.27317E+00 -0.23091E+00 14624 0.859E-01 0.302E+00
DAV: 14 -0.162562629840E+04 -0.29750E+00 -0.40842E+00 15296 0.104E+00 0.678E+00
DAV: 15 -0.162532061044E+04 0.30569E+00 -0.32834E+00 15168 0.964E-01 0.229E+00
DAV: 16 -0.162533537957E+04 -0.14769E-01 -0.14348E-01 13056 0.276E-01 0.266E+00
DAV: 17 -0.162529846884E+04 0.36911E-01 -0.31320E-01 14912 0.304E-01 0.366E-01
DAV: 18 -0.162530003360E+04 -0.15648E-02 -0.25545E-02 12928 0.102E-01 0.433E-01
DAV: 19 -0.162529971566E+04 0.31793E-03 -0.24210E-02 12960 0.738E-02 0.355E-01
DAV: 20 -0.162529914638E+04 0.56929E-03 -0.66956E-03 14976 0.459E-02 0.781E-02
DAV: 21 -0.162529913930E+04 0.70827E-05 -0.25316E-04 12544 0.142E-02 0.510E-02
DAV: 22 -0.162529914536E+04 -0.60641E-05 -0.36680E-05 8384 0.575E-03
1 T= 461. E= -.16119563E+04 F= -.16252991E+04 E0= -.16252628E+04 EK= 0.13343E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163461887296E+04 -0.93197E+01 -0.40998E+02 12000 0.269E+01 0.905E+00
DAV: 2 -0.163832295512E+04 -0.37041E+01 -0.56526E+01 12928 0.651E+00 0.113E+01
DAV: 3 -0.163577128712E+04 0.25517E+01 -0.10050E+01 13632 0.333E+00 0.783E+00
DAV: 4 -0.163553665961E+04 0.23463E+00 -0.77287E+00 12928 0.158E+00 0.633E+00
DAV: 5 -0.163553201692E+04 0.46427E-02 -0.53031E+00 12672 0.133E+00 0.611E+00
DAV: 6 -0.163535776302E+04 0.17425E+00 -0.43678E+00 13408 0.105E+00 0.443E+00
DAV: 7 -0.163541438431E+04 -0.56621E-01 -0.35169E+00 13824 0.110E+00 0.520E+00
DAV: 8 -0.163528481879E+04 0.12957E+00 -0.13864E+00 13856 0.634E-01 0.297E+00
DAV: 9 -0.163530925676E+04 -0.24438E-01 -0.17291E+00 15040 0.644E-01 0.335E+00
DAV: 10 -0.163525002090E+04 0.59236E-01 -0.75254E-01 14336 0.456E-01 0.105E+00
DAV: 11 -0.163524602332E+04 0.39976E-02 -0.21318E-02 12416 0.111E-01 0.309E-01
DAV: 12 -0.163524657284E+04 -0.54951E-03 -0.18007E-03 13056 0.459E-02 0.437E-01
DAV: 13 -0.163524562792E+04 0.94492E-03 -0.10112E-02 14528 0.551E-02 0.126E-01
DAV: 14 -0.163524561114E+04 0.16779E-04 -0.66045E-04 12672 0.188E-02 0.270E-02
DAV: 15 -0.163524560917E+04 0.19704E-05 -0.52930E-05 10528 0.818E-03
2 T= 727. E= -.16141864E+04 F= -.16352456E+04 E0= -.16352083E+04 EK= 0.21059E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163613653488E+04 -0.89092E+00 -0.45297E+02 11424 0.285E+01 0.938E+00
DAV: 2 -0.164023105206E+04 -0.40945E+01 -0.69491E+01 13216 0.720E+00 0.113E+01
DAV: 3 -0.163708091178E+04 0.31501E+01 -0.68496E+00 13088 0.353E+00 0.600E+00
DAV: 4 -0.163691742921E+04 0.16348E+00 -0.52872E+00 12992 0.162E+00 0.640E+00
DAV: 5 -0.163679019424E+04 0.12723E+00 -0.50443E+00 12928 0.145E+00 0.487E+00
DAV: 6 -0.163673248342E+04 0.57711E-01 -0.31329E+00 13824 0.104E+00 0.436E+00
DAV: 7 -0.163683201185E+04 -0.99528E-01 -0.35665E+00 13056 0.928E-01 0.572E+00
DAV: 8 -0.163670325523E+04 0.12876E+00 -0.41840E+00 14080 0.103E+00 0.388E+00
DAV: 9 -0.163666031616E+04 0.42939E-01 -0.30894E-01 12864 0.333E-01 0.256E+00
DAV: 10 -0.163662117136E+04 0.39145E-01 -0.31153E-01 14336 0.331E-01 0.454E-01
DAV: 11 -0.163662208543E+04 -0.91407E-03 -0.12327E-02 12768 0.127E-01 0.239E-01
DAV: 12 -0.163662328611E+04 -0.12007E-02 -0.44934E-03 12896 0.562E-02 0.512E-01
DAV: 13 -0.163662180843E+04 0.14777E-02 -0.91715E-03 14528 0.588E-02 0.709E-02
DAV: 14 -0.163662192852E+04 -0.12009E-03 -0.74261E-04 12576 0.221E-02 0.129E-01
DAV: 15 -0.163662184272E+04 0.85794E-04 -0.87647E-04 11360 0.136E-02 0.255E-02
DAV: 16 -0.163662184707E+04 -0.43509E-05 -0.87860E-05 7552 0.599E-03
3 T= 717. E= -.16158575E+04 F= -.16366218E+04 E0= -.16365865E+04 EK= 0.20764E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163368886360E+04 0.29330E+01 -0.39398E+02 11296 0.270E+01 0.940E+00
DAV: 2 -0.163770138985E+04 -0.40125E+01 -0.76886E+01 13280 0.712E+00 0.123E+01
DAV: 3 -0.163361379561E+04 0.40876E+01 -0.79924E+00 13312 0.395E+00 0.358E+00
DAV: 4 -0.163384960719E+04 -0.23581E+00 -0.53073E+00 13024 0.170E+00 0.509E+00
DAV: 5 -0.163366156095E+04 0.18805E+00 -0.26170E+00 12768 0.985E-01 0.418E+00
DAV: 6 -0.163364009718E+04 0.21464E-01 -0.36101E+00 15072 0.110E+00 0.426E+00
DAV: 7 -0.163359229148E+04 0.47806E-01 -0.94216E-01 12832 0.568E-01 0.280E+00
DAV: 8 -0.163356238261E+04 0.29909E-01 -0.12491E+00 14624 0.701E-01 0.223E+00
DAV: 9 -0.163353928087E+04 0.23102E-01 -0.27616E-01 12864 0.304E-01 0.117E+00
DAV: 10 -0.163353503763E+04 0.42432E-02 -0.11292E-01 14336 0.208E-01 0.715E-01
DAV: 11 -0.163353227249E+04 0.27651E-02 -0.34049E-02 13408 0.127E-01 0.198E-01
DAV: 12 -0.163353237375E+04 -0.10126E-03 -0.61531E-03 12576 0.494E-02 0.183E-01
DAV: 13 -0.163353217497E+04 0.19878E-03 -0.22600E-03 13344 0.315E-02 0.515E-02
DAV: 14 -0.163353217347E+04 0.15034E-05 -0.28963E-04 10976 0.127E-02 0.310E-02
DAV: 15 -0.163353217003E+04 0.34438E-05 -0.97815E-05 7680 0.589E-03
4 T= 572. E= -.16169558E+04 F= -.16335322E+04 E0= -.16334967E+04 EK= 0.16576E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163200976602E+04 0.15224E+01 -0.29247E+02 11264 0.241E+01 0.696E+00
DAV: 2 -0.163499396279E+04 -0.29842E+01 -0.48278E+01 13088 0.559E+00 0.120E+01
DAV: 3 -0.163216279736E+04 0.28312E+01 -0.11512E+01 13152 0.323E+00 0.365E+00
DAV: 4 -0.163230521690E+04 -0.14242E+00 -0.45361E+00 12928 0.124E+00 0.516E+00
DAV: 5 -0.163210114267E+04 0.20407E+00 -0.17728E+00 12960 0.784E-01 0.238E+00
DAV: 6 -0.163210713944E+04 -0.59968E-02 -0.11008E+00 13088 0.504E-01 0.248E+00
DAV: 7 -0.163207059887E+04 0.36541E-01 -0.24773E-01 12800 0.366E-01 0.831E-01
DAV: 8 -0.163207813604E+04 -0.75372E-02 -0.19579E-01 12896 0.241E-01 0.135E+00
DAV: 9 -0.163206827737E+04 0.98587E-02 -0.93011E-02 13056 0.171E-01 0.229E-01
DAV: 10 -0.163206883453E+04 -0.55716E-03 -0.86736E-03 13056 0.832E-02 0.251E-01
DAV: 11 -0.163206880932E+04 0.25206E-04 -0.10937E-02 13216 0.625E-02 0.231E-01
DAV: 12 -0.163206845551E+04 0.35381E-03 -0.20784E-03 12960 0.307E-02 0.433E-02
DAV: 13 -0.163206846173E+04 -0.62121E-05 -0.10578E-04 12864 0.141E-02 0.308E-02
DAV: 14 -0.163206845690E+04 0.48295E-05 -0.75852E-05 7552 0.701E-03
5 T= 506. E= -.16174156E+04 F= -.16320685E+04 E0= -.16320290E+04 EK= 0.14653E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163407390234E+04 -0.20054E+01 -0.29961E+02 11264 0.245E+01 0.685E+00
DAV: 2 -0.163722251165E+04 -0.31486E+01 -0.50322E+01 13216 0.562E+00 0.119E+01
DAV: 3 -0.163450193436E+04 0.27206E+01 -0.11206E+01 13216 0.319E+00 0.523E+00
DAV: 4 -0.163442513890E+04 0.76795E-01 -0.44674E+00 13120 0.125E+00 0.356E+00
DAV: 5 -0.163434935036E+04 0.75789E-01 -0.10191E+00 12800 0.736E-01 0.266E+00
DAV: 6 -0.163432466589E+04 0.24684E-01 -0.10720E+00 12896 0.527E-01 0.205E+00
DAV: 7 -0.163435503753E+04 -0.30372E-01 -0.91328E-01 12992 0.509E-01 0.290E+00
DAV: 8 -0.163429985080E+04 0.55187E-01 -0.48486E-01 13504 0.397E-01 0.921E-01
DAV: 9 -0.163430498256E+04 -0.51318E-02 -0.14776E-01 12832 0.270E-01 0.122E+00
DAV: 10 -0.163429795876E+04 0.70238E-02 -0.74544E-02 14368 0.189E-01 0.429E-01
DAV: 11 -0.163429728606E+04 0.67270E-03 -0.85734E-03 12704 0.656E-02 0.152E-01
DAV: 12 -0.163429728466E+04 0.14041E-05 -0.51186E-04 12800 0.268E-02 0.140E-01
DAV: 13 -0.163429718085E+04 0.10381E-03 -0.36704E-04 12000 0.173E-02 0.472E-02
DAV: 14 -0.163429717734E+04 0.35122E-05 -0.40033E-05 8064 0.712E-03
6 T= 552. E= -.16183226E+04 F= -.16342972E+04 E0= -.16342534E+04 EK= 0.15975E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163728408610E+04 -0.29869E+01 -0.35057E+02 11264 0.258E+01 0.686E+00
DAV: 2 -0.163896964258E+04 -0.16856E+01 -0.31170E+01 13056 0.515E+00 0.967E+00
DAV: 3 -0.163757210589E+04 0.13975E+01 -0.12920E+01 13472 0.268E+00 0.364E+00
DAV: 4 -0.163737587754E+04 0.19623E+00 -0.53713E-01 12544 0.905E-01 0.232E+00
DAV: 5 -0.163741627494E+04 -0.40397E-01 -0.14985E+00 13120 0.661E-01 0.274E+00
DAV: 6 -0.163736934004E+04 0.46935E-01 -0.24688E-01 12864 0.503E-01 0.229E+00
DAV: 7 -0.163735012816E+04 0.19212E-01 -0.15948E-01 12960 0.263E-01 0.156E+00
DAV: 8 -0.163734107876E+04 0.90494E-02 -0.11157E-01 12864 0.237E-01 0.939E-01
DAV: 9 -0.163733809382E+04 0.29849E-02 -0.86574E-02 12832 0.172E-01 0.533E-01
DAV: 10 -0.163733845733E+04 -0.36351E-03 -0.22920E-02 12736 0.120E-01 0.568E-01
DAV: 11 -0.163733746560E+04 0.99173E-03 -0.14560E-02 14048 0.896E-02 0.367E-01
DAV: 12 -0.163733693152E+04 0.53408E-03 -0.59122E-03 15584 0.629E-02 0.200E-01
DAV: 13 -0.163733674064E+04 0.19088E-03 -0.63611E-04 12512 0.227E-02 0.421E-02
DAV: 14 -0.163733675420E+04 -0.13563E-04 -0.59009E-05 11168 0.881E-03 0.539E-02
DAV: 15 -0.163733674415E+04 0.10053E-04 -0.19287E-04 8288 0.956E-03 0.315E-02
DAV: 16 -0.163733673961E+04 0.45409E-05 -0.36610E-05 6656 0.471E-03
7 T= 619. E= -.16194031E+04 F= -.16373367E+04 E0= -.16372907E+04 EK= 0.17934E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163901197896E+04 -0.16752E+01 -0.38952E+02 11264 0.267E+01 0.709E+00
DAV: 2 -0.164045167842E+04 -0.14397E+01 -0.31499E+01 12928 0.530E+00 0.939E+00
DAV: 3 -0.163933429449E+04 0.11174E+01 -0.15428E+01 13056 0.275E+00 0.472E+00
DAV: 4 -0.163911967859E+04 0.21462E+00 -0.26327E+00 12928 0.117E+00 0.426E+00
DAV: 5 -0.163897054600E+04 0.14913E+00 -0.16638E+00 12768 0.897E-01 0.259E+00
DAV: 6 -0.163903092938E+04 -0.60383E-01 -0.18895E+00 13952 0.673E-01 0.333E+00
DAV: 7 -0.163892620219E+04 0.10473E+00 -0.53622E-01 13216 0.532E-01 0.975E-01
DAV: 8 -0.163893134457E+04 -0.51424E-02 -0.15681E-01 12800 0.271E-01 0.114E+00
DAV: 9 -0.163892967113E+04 0.16734E-02 -0.79167E-02 13280 0.187E-01 0.105E+00
DAV: 10 -0.163892384971E+04 0.58214E-02 -0.34996E-02 13376 0.170E-01 0.381E-01
DAV: 11 -0.163892374842E+04 0.10129E-03 -0.12877E-02 12544 0.733E-02 0.315E-01
DAV: 12 -0.163892376904E+04 -0.20618E-04 -0.77363E-03 13728 0.684E-02 0.321E-01
DAV: 13 -0.163892318341E+04 0.58563E-03 -0.20752E-03 13472 0.350E-02 0.349E-02
DAV: 14 -0.163892319535E+04 -0.11940E-04 -0.12716E-04 13056 0.129E-02 0.210E-02
DAV: 15 -0.163892319901E+04 -0.36611E-05 -0.19155E-05 7008 0.409E-03
8 T= 620. E= -.16209730E+04 F= -.16389232E+04 E0= -.16388806E+04 EK= 0.17950E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163817893608E+04 0.74426E+00 -0.35859E+02 11264 0.256E+01 0.835E+00
DAV: 2 -0.163942100017E+04 -0.12421E+01 -0.39879E+01 12832 0.571E+00 0.873E+00
DAV: 3 -0.163887572162E+04 0.54528E+00 -0.17470E+01 13568 0.302E+00 0.718E+00
DAV: 4 -0.163797855291E+04 0.89717E+00 -0.25555E+00 13056 0.174E+00 0.422E+00
DAV: 5 -0.163799390166E+04 -0.15349E-01 -0.27715E+00 12704 0.111E+00 0.464E+00
DAV: 6 -0.163811143656E+04 -0.11753E+00 -0.44617E+00 12736 0.119E+00 0.810E+00
DAV: 7 -0.163784854365E+04 0.26289E+00 -0.26014E+00 13216 0.767E-01 0.329E+00
DAV: 8 -0.163793195975E+04 -0.83416E-01 -0.20307E+00 13728 0.949E-01 0.346E+00
DAV: 9 -0.163783285098E+04 0.99109E-01 -0.23424E-01 12928 0.550E-01 0.255E+00
DAV: 10 -0.163779352403E+04 0.39327E-01 -0.32638E-01 12960 0.399E-01 0.650E-01
DAV: 11 -0.163779602498E+04 -0.25009E-02 -0.71109E-02 12704 0.166E-01 0.763E-01
DAV: 12 -0.163779270899E+04 0.33160E-02 -0.18574E-02 12960 0.976E-02 0.250E-01
DAV: 13 -0.163779364368E+04 -0.93469E-03 -0.70052E-03 13536 0.679E-02 0.489E-01
DAV: 14 -0.163779267649E+04 0.96719E-03 -0.27952E-03 13504 0.416E-02 0.189E-01
DAV: 15 -0.163779251664E+04 0.15986E-03 -0.91010E-04 12800 0.212E-02 0.895E-02
DAV: 16 -0.163779248968E+04 0.26958E-04 -0.14932E-04 10208 0.108E-02 0.336E-02
DAV: 17 -0.163779248973E+04 -0.55021E-07 -0.12844E-04 8096 0.768E-03 0.256E-02
DAV: 18 -0.163779248602E+04 0.37151E-05 -0.21412E-05 6976 0.392E-03
9 T= 543. E= -.16220664E+04 F= -.16377925E+04 E0= -.16377593E+04 EK= 0.15726E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163818312067E+04 -0.39063E+00 -0.31175E+02 11264 0.244E+01 0.941E+00
DAV: 2 -0.164095998950E+04 -0.27769E+01 -0.68683E+01 13088 0.720E+00 0.929E+00
DAV: 3 -0.163865818431E+04 0.23018E+01 -0.84896E+00 12992 0.347E+00 0.635E+00
DAV: 4 -0.163818643032E+04 0.47175E+00 -0.62053E-01 12896 0.120E+00 0.552E+00
DAV: 5 -0.163805341369E+04 0.13302E+00 -0.84747E+00 13824 0.190E+00 0.650E+00
DAV: 6 -0.163774526848E+04 0.30815E+00 -0.65197E-01 12416 0.907E-01 0.469E+00
DAV: 7 -0.163771570271E+04 0.29566E-01 -0.20293E+00 13184 0.639E-01 0.277E+00
DAV: 8 -0.163766261934E+04 0.53083E-01 -0.21301E-01 12512 0.429E-01 0.642E-01
DAV: 9 -0.163766434035E+04 -0.17210E-02 -0.62395E-02 13056 0.232E-01 0.786E-01
DAV: 10 -0.163768471464E+04 -0.20374E-01 -0.23524E-01 13792 0.243E-01 0.226E+00
DAV: 11 -0.163766355154E+04 0.21163E-01 -0.24152E-01 15040 0.238E-01 0.909E-01
DAV: 12 -0.163766150284E+04 0.20487E-02 -0.26721E-02 12544 0.693E-02 0.926E-02
DAV: 13 -0.163766168238E+04 -0.17954E-03 -0.94219E-04 12544 0.329E-02 0.203E-01
DAV: 14 -0.163766154215E+04 0.14023E-03 -0.54421E-04 12704 0.172E-02 0.757E-02
DAV: 15 -0.163766156412E+04 -0.21969E-04 -0.86688E-05 7968 0.748E-03 0.998E-02
DAV: 16 -0.163766153172E+04 0.32404E-04 -0.52172E-04 8256 0.112E-02 0.446E-02
DAV: 17 -0.163766153171E+04 0.11962E-07 -0.14095E-05 6752 0.451E-03
10 T= 506. E= -.16230121E+04 F= -.16376615E+04 E0= -.16376228E+04 EK= 0.14649E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163938470851E+04 -0.17232E+01 -0.30918E+02 11392 0.245E+01 0.852E+00
DAV: 2 -0.164176638886E+04 -0.23817E+01 -0.60485E+01 12960 0.640E+00 0.784E+00
DAV: 3 -0.164009880846E+04 0.16676E+01 -0.56761E+00 12800 0.296E+00 0.589E+00
DAV: 4 -0.163969504363E+04 0.40376E+00 -0.27073E+00 13024 0.138E+00 0.555E+00
DAV: 5 -0.163929564031E+04 0.39940E+00 -0.43059E+00 13408 0.177E+00 0.540E+00
DAV: 6 -0.163943000829E+04 -0.13437E+00 -0.72040E+00 13344 0.124E+00 0.392E+00
DAV: 7 -0.163922646290E+04 0.20355E+00 -0.20753E+00 13120 0.997E-01 0.402E+00
DAV: 8 -0.163917810112E+04 0.48362E-01 -0.11458E+00 13024 0.490E-01 0.175E+00
DAV: 9 -0.163917237745E+04 0.57237E-02 -0.17608E-02 12672 0.155E-01 0.138E+00
DAV: 10 -0.163916973556E+04 0.26419E-02 -0.37364E-02 13536 0.127E-01 0.133E+00
DAV: 11 -0.163916517428E+04 0.45613E-02 -0.12204E-01 14848 0.218E-01 0.101E+00
DAV: 12 -0.163916167233E+04 0.35020E-02 -0.33785E-02 13632 0.101E-01 0.203E-01
DAV: 13 -0.163916177271E+04 -0.10038E-03 -0.35498E-03 12608 0.405E-02 0.238E-01
DAV: 14 -0.163916160333E+04 0.16937E-03 -0.31421E-03 14400 0.312E-02 0.137E-01
DAV: 15 -0.163916157033E+04 0.33006E-04 -0.10056E-03 12896 0.208E-02 0.912E-02
DAV: 16 -0.163916153016E+04 0.40164E-04 -0.19374E-04 8288 0.104E-02 0.996E-03
DAV: 17 -0.163916153239E+04 -0.22289E-05 -0.86755E-06 6848 0.385E-03
11 T= 520. E= -.16240946E+04 F= -.16391615E+04 E0= -.16391170E+04 EK= 0.15067E+02 SP= 0.00E+00 SK= 0.00E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.163984100455E+04 -0.67947E+00 -0.32158E+02 11264 0.249E+01 0.817E+00
DAV: 2 -0.164234224693E+04 -0.25012E+01 -0.57390E+01 12768 0.628E+00 0.765E+00
DAV: 3 -0.164094306682E+04 0.13992E+01 -0.82684E+00 12736 0.295E+00 0.646E+00
DAV: 4 -0.164034145693E+04 0.60161E+00 -0.97543E-01 12800 0.124E+00 0.459E+00
DAV: 5 -0.164008198011E+04 0.25948E+00 -0.48708E+00 14016 0.196E+00 0.598E+00
DAV: 6 -0.163997433288E+04 0.10765E+00 -0.53233E+00 12608 0.114E+00 0.386E+00
DAV: 7 -0.163998271944E+04 -0.83866E-02 -0.36661E+00 12480 0.819E-01 0.540E+00
DAV: 8 -0.163984970305E+04 0.13302E+00 -0.20783E+00 14016 0.584E-01 0.191E+00