running 3 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C N O H
POSCAR found : 4 types and 236 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| ----> 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 0.620941897639E+04 0.62094E+04 -0.39872E+05 1149 0.118E+03
DAV: 2 -0.941880845779E+03 -0.71513E+04 -0.68892E+04 1362 0.319E+02
DAV: 3 -0.163109726303E+04 -0.68922E+03 -0.67676E+03 1263 0.105E+02
DAV: 4 -0.165503018196E+04 -0.23933E+02 -0.23691E+02 1362 0.200E+01
DAV: 5 -0.165573288191E+04 -0.70270E+00 -0.70037E+00 1344 0.336E+00 0.663E+01
DAV: 6 -0.156094910517E+04 0.94784E+02 -0.22885E+02 1272 0.266E+01 0.406E+01
DAV: 7 -0.155219005542E+04 0.87590E+01 -0.10509E+02 1443 0.221E+01 0.278E+01
DAV: 8 -0.153758717479E+04 0.14603E+02 -0.50216E+01 1335 0.146E+01 0.154E+01
DAV: 9 -0.153618021069E+04 0.14070E+01 -0.20356E+01 1326 0.856E+00 0.103E+01
DAV: 10 -0.153542720768E+04 0.75300E+00 -0.49811E+00 1326 0.455E+00 0.592E+00
DAV: 11 -0.153525030806E+04 0.17690E+00 -0.26859E+00 1317 0.247E+00 0.397E+00
DAV: 12 -0.153517398283E+04 0.76325E-01 -0.90951E-01 1371 0.160E+00 0.183E+00
DAV: 13 -0.153515922353E+04 0.14759E-01 -0.29272E-01 1326 0.895E-01 0.104E+00
DAV: 14 -0.153514674356E+04 0.12480E-01 -0.11950E-01 1326 0.501E-01 0.554E-01
DAV: 15 -0.153514689249E+04 -0.14892E-03 -0.26567E-02 1209 0.247E-01 0.285E-01
DAV: 16 -0.153514945117E+04 -0.25587E-02 -0.95208E-03 1227 0.153E-01 0.191E-01
DAV: 17 -0.153515216081E+04 -0.27096E-02 -0.46417E-03 1254 0.125E-01 0.143E-01
DAV: 18 -0.153515500452E+04 -0.28437E-02 -0.26116E-03 1254 0.884E-02 0.956E-02
DAV: 19 -0.153515771277E+04 -0.27083E-02 -0.12188E-03 1218 0.569E-02 0.541E-02
DAV: 20 -0.153515984714E+04 -0.21344E-02 -0.58797E-04 1272 0.381E-02 0.308E-02
DAV: 21 -0.153516058105E+04 -0.73392E-03 -0.16749E-04 1290 0.208E-02 0.211E-02
DAV: 22 -0.153516090723E+04 -0.32618E-03 -0.62828E-05 1065 0.114E-02 0.125E-02
DAV: 23 -0.153516108153E+04 -0.17430E-03 -0.28973E-05 921 0.775E-03 0.758E-03
DAV: 24 -0.153516115656E+04 -0.75031E-04 -0.11185E-05 831 0.498E-03 0.513E-03
DAV: 25 -0.153516119138E+04 -0.34818E-04 -0.60072E-06 786 0.344E-03 0.311E-03
DAV: 26 -0.153516121131E+04 -0.19933E-04 -0.38538E-06 768 0.248E-03 0.194E-03
DAV: 27 -0.153516121831E+04 -0.69989E-05 -0.19357E-06 795 0.167E-03
1 F= -.15351612E+04 E0= -.15351435E+04 d E =-.153516E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.280E+03 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.280E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.890343223000E+03 0.64482E+03 -0.37639E+04 1095 0.304E+02 0.165E+02
DAV: 2 -0.132981913576E+04 -0.43948E+03 -0.43500E+03 1257 0.956E+01 0.799E+01
DAV: 3 -0.128426319324E+04 0.45556E+02 -0.25294E+02 1296 0.309E+01 0.540E+01
DAV: 4 -0.127878368135E+04 0.54795E+01 -0.82633E+01 1344 0.182E+01 0.404E+01
DAV: 5 -0.127159683443E+04 0.71868E+01 -0.30476E+01 1344 0.107E+01 0.243E+01
DAV: 6 -0.126856825524E+04 0.30286E+01 -0.91871E+00 1452 0.624E+00 0.144E+01
DAV: 7 -0.126819077435E+04 0.37748E+00 -0.54278E+00 1290 0.369E+00 0.674E+00
DAV: 8 -0.126798913650E+04 0.20164E+00 -0.15133E+00 1308 0.212E+00 0.351E+00
DAV: 9 -0.126791741753E+04 0.71719E-01 -0.82372E-01 1308 0.128E+00 0.226E+00
DAV: 10 -0.126788037038E+04 0.37047E-01 -0.24068E-01 1272 0.804E-01 0.106E+00
DAV: 11 -0.126787185296E+04 0.85174E-02 -0.51171E-02 1227 0.437E-01 0.540E-01
DAV: 12 -0.126787178961E+04 0.63355E-04 -0.24744E-02 1326 0.279E-01 0.534E-01
DAV: 13 -0.126786994329E+04 0.18463E-02 -0.19653E-02 1254 0.199E-01 0.313E-01
DAV: 14 -0.126787024044E+04 -0.29715E-03 -0.63076E-03 1227 0.134E-01 0.154E-01
DAV: 15 -0.126787284058E+04 -0.26001E-02 -0.31862E-03 1245 0.949E-02 0.962E-02
DAV: 16 -0.126787517796E+04 -0.23374E-02 -0.16690E-03 1263 0.658E-02 0.729E-02
DAV: 17 -0.126787738039E+04 -0.22024E-02 -0.89954E-04 1254 0.501E-02 0.497E-02
DAV: 18 -0.126787890475E+04 -0.15244E-02 -0.47586E-04 1245 0.329E-02 0.315E-02
DAV: 19 -0.126787955836E+04 -0.65361E-03 -0.15429E-04 1245 0.185E-02 0.194E-02
DAV: 20 -0.126787978698E+04 -0.22863E-03 -0.39055E-05 984 0.976E-03 0.128E-02
DAV: 21 -0.126787995196E+04 -0.16498E-03 -0.29509E-05 939 0.868E-03 0.739E-03
DAV: 22 -0.126788001748E+04 -0.65519E-04 -0.12764E-05 822 0.538E-03 0.502E-03
DAV: 23 -0.126788003810E+04 -0.20615E-04 -0.45924E-06 804 0.324E-03 0.281E-03
DAV: 24 -0.126788004902E+04 -0.10922E-04 -0.30609E-06 795 0.238E-03 0.157E-03
DAV: 25 -0.126788005222E+04 -0.31968E-05 -0.14357E-06 786 0.148E-03
2 F= -.12678801E+04 E0= -.12678406E+04 d E =0.267281E+03
trial-energy change: 267.281166 1 .order 549.248069 -279.531397 1378.027536
step: 0.1686(harm= 0.1686) dis= 0.11835 next Energy= -1558.731361 (dE=-0.236E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.136729517633E+04 -0.99415E+02 -0.28379E+04 1086 0.264E+02 0.147E+02
DAV: 2 -0.161894899538E+04 -0.25165E+03 -0.31853E+03 1386 0.799E+01 0.776E+01
DAV: 3 -0.157854166024E+04 0.40407E+02 -0.32163E+02 1353 0.305E+01 0.527E+01
DAV: 4 -0.157784516715E+04 0.69649E+00 -0.97825E+01 1254 0.163E+01 0.376E+01
DAV: 5 -0.157537833443E+04 0.24668E+01 -0.19463E+01 1362 0.826E+00 0.274E+01
DAV: 6 -0.157474656494E+04 0.63177E+00 -0.92257E+00 1335 0.531E+00 0.158E+01
DAV: 7 -0.157339339837E+04 0.13532E+01 -0.75358E+00 1506 0.524E+00 0.457E+00
DAV: 8 -0.157321913765E+04 0.17426E+00 -0.27310E+00 1290 0.243E+00 0.224E+00
DAV: 9 -0.157321845429E+04 0.68336E-03 -0.38081E-01 1299 0.108E+00 0.165E+00
DAV: 10 -0.157321729584E+04 0.11585E-02 -0.11193E-01 1245 0.562E-01 0.103E+00
DAV: 11 -0.157322515623E+04 -0.78604E-02 -0.58653E-02 1227 0.457E-01 0.391E-01
DAV: 12 -0.157323028126E+04 -0.51250E-02 -0.18435E-02 1263 0.246E-01 0.223E-01
DAV: 13 -0.157323549221E+04 -0.52110E-02 -0.55137E-03 1254 0.120E-01 0.155E-01
DAV: 14 -0.157324005725E+04 -0.45650E-02 -0.32432E-03 1245 0.798E-02 0.108E-01
DAV: 15 -0.157324501883E+04 -0.49616E-02 -0.15692E-03 1218 0.554E-02 0.607E-02
DAV: 16 -0.157324966860E+04 -0.46498E-02 -0.10864E-03 1245 0.473E-02 0.437E-02
DAV: 17 -0.157325269679E+04 -0.30282E-02 -0.73828E-04 1245 0.368E-02 0.351E-02
DAV: 18 -0.157325400583E+04 -0.13090E-02 -0.27436E-04 1299 0.210E-02 0.180E-02
DAV: 19 -0.157325458737E+04 -0.58154E-03 -0.10162E-04 1128 0.120E-02 0.958E-03
DAV: 20 -0.157325478614E+04 -0.19877E-03 -0.29251E-05 1011 0.634E-03 0.571E-03
DAV: 21 -0.157325485423E+04 -0.68087E-04 -0.74920E-06 840 0.372E-03 0.335E-03
DAV: 22 -0.157325488528E+04 -0.31049E-04 -0.67060E-06 804 0.280E-03 0.201E-03
DAV: 23 -0.157325489146E+04 -0.61850E-05 -0.16774E-06 795 0.165E-03
3 F= -.15732549E+04 E0= -.15732190E+04 d E =-.380937E+02
curvature: -0.08 expect dE=-0.103E+02 dE for cont linesearch -0.851E+01
ZBRENT: interpolating
opt : 0.2590 next Energy= -1580.840504 (dE=-0.457E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158433968039E+04 -0.11085E+02 -0.42464E+02 1068 0.330E+01 0.573E+00
DAV: 2 -0.158592239673E+04 -0.15827E+01 -0.17220E+01 1308 0.628E+00 0.573E+00
DAV: 3 -0.158546148368E+04 0.46091E+00 -0.46683E+00 1326 0.280E+00 0.303E+00
DAV: 4 -0.158535631456E+04 0.10517E+00 -0.45444E-01 1227 0.117E+00 0.177E+00
DAV: 5 -0.158534197831E+04 0.14336E-01 -0.20616E-01 1263 0.783E-01 0.101E+00
DAV: 6 -0.158533491196E+04 0.70663E-02 -0.70912E-02 1326 0.507E-01 0.478E-01
DAV: 7 -0.158533393003E+04 0.98193E-03 -0.23464E-02 1299 0.253E-01 0.300E-01
DAV: 8 -0.158533341692E+04 0.51311E-03 -0.51235E-03 1263 0.134E-01 0.152E-01
DAV: 9 -0.158533346126E+04 -0.44342E-04 -0.16210E-03 1227 0.678E-02 0.777E-02
DAV: 10 -0.158533365450E+04 -0.19324E-03 -0.71885E-04 1281 0.422E-02 0.523E-02
DAV: 11 -0.158533377191E+04 -0.11741E-03 -0.30156E-04 1281 0.259E-02 0.280E-02
DAV: 12 -0.158533390407E+04 -0.13216E-03 -0.74062E-05 1110 0.137E-02 0.158E-02
DAV: 13 -0.158533403194E+04 -0.12787E-03 -0.31288E-05 894 0.931E-03 0.106E-02
DAV: 14 -0.158533416308E+04 -0.13114E-03 -0.20247E-05 876 0.725E-03 0.641E-03
DAV: 15 -0.158533426996E+04 -0.10688E-03 -0.17222E-05 903 0.570E-03 0.424E-03
DAV: 16 -0.158533431839E+04 -0.48433E-04 -0.69569E-06 786 0.347E-03 0.272E-03
DAV: 17 -0.158533433550E+04 -0.17106E-04 -0.33220E-06 795 0.199E-03 0.136E-03
DAV: 18 -0.158533434037E+04 -0.48698E-05 -0.11964E-06 768 0.127E-03
4 F= -.15853343E+04 E0= -.15853006E+04 d E =-.501731E+02
curvature: -0.08 expect dE=-0.661E+01 dE for cont linesearch -0.260E+01
ZBRENT: interpolating
opt : 0.3779 next Energy= -1591.567098 (dE=-0.564E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.158935932127E+04 -0.40250E+01 -0.74150E+02 1077 0.434E+01 0.769E+00
DAV: 2 -0.159187979637E+04 -0.25205E+01 -0.29462E+01 1281 0.800E+00 0.724E+00
DAV: 3 -0.159120401918E+04 0.67578E+00 -0.70236E+00 1371 0.350E+00 0.415E+00
DAV: 4 -0.159098045634E+04 0.22356E+00 -0.76411E-01 1281 0.164E+00 0.235E+00
DAV: 5 -0.159095797792E+04 0.22478E-01 -0.45372E-01 1263 0.111E+00 0.145E+00
DAV: 6 -0.159093792800E+04 0.20050E-01 -0.15449E-01 1326 0.687E-01 0.599E-01
DAV: 7 -0.159093750199E+04 0.42601E-03 -0.52334E-02 1263 0.339E-01 0.423E-01
DAV: 8 -0.159093594025E+04 0.15617E-02 -0.92880E-03 1245 0.183E-01 0.198E-01
DAV: 9 -0.159093604797E+04 -0.10772E-03 -0.26452E-03 1218 0.872E-02 0.993E-02
DAV: 10 -0.159093635174E+04 -0.30378E-03 -0.11028E-03 1281 0.517E-02 0.679E-02
DAV: 11 -0.159093652352E+04 -0.17178E-03 -0.57142E-04 1326 0.343E-02 0.455E-02
DAV: 12 -0.159093672661E+04 -0.20309E-03 -0.13084E-04 1245 0.192E-02 0.206E-02
DAV: 13 -0.159093696366E+04 -0.23704E-03 -0.53615E-05 1083 0.121E-02 0.132E-02
DAV: 14 -0.159093718794E+04 -0.22428E-03 -0.31946E-05 984 0.984E-03 0.873E-03
DAV: 15 -0.159093735677E+04 -0.16883E-03 -0.25671E-05 993 0.760E-03 0.589E-03
DAV: 16 -0.159093743712E+04 -0.80351E-04 -0.99598E-06 813 0.464E-03 0.379E-03
DAV: 17 -0.159093746873E+04 -0.31617E-04 -0.60058E-06 804 0.272E-03 0.197E-03
DAV: 18 -0.159093747781E+04 -0.90749E-05 -0.19751E-06 804 0.169E-03
5 F= -.15909375E+04 E0= -.15909053E+04 d E =-.557763E+02
curvature: -0.18 expect dE=-0.288E+02 dE for cont linesearch -0.336E-01
trial: gam= 0.59676 g(F)= 0.160E+03 g(S)= 0.000E+00 ort =-0.721E+01 (trialstep = 0.876E+00)
search vector abs. value= 0.251E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.138543545807E+04 0.20550E+03 -0.21653E+04 1086 0.226E+02 0.132E+02
DAV: 2 -0.160170187431E+04 -0.21627E+03 -0.21304E+03 1242 0.651E+01 0.612E+01
DAV: 3 -0.158440243277E+04 0.17299E+02 -0.17340E+02 1308 0.208E+01 0.434E+01
DAV: 4 -0.157942920961E+04 0.49732E+01 -0.46653E+01 1398 0.118E+01 0.326E+01
DAV: 5 -0.157906978934E+04 0.35942E+00 -0.71605E+00 1254 0.416E+00 0.244E+01
DAV: 6 -0.157818862328E+04 0.88117E+00 -0.49260E+00 1290 0.377E+00 0.146E+01
DAV: 7 -0.157768396405E+04 0.50466E+00 -0.42137E+00 1290 0.344E+00 0.540E+00
DAV: 8 -0.157757101037E+04 0.11295E+00 -0.10629E+00 1281 0.188E+00 0.245E+00
DAV: 9 -0.157755685783E+04 0.14153E-01 -0.31387E-01 1281 0.892E-01 0.169E+00
DAV: 10 -0.157755159438E+04 0.52634E-02 -0.18553E-01 1290 0.549E-01 0.116E+00
DAV: 11 -0.157755060365E+04 0.99073E-03 -0.69962E-02 1263 0.398E-01 0.699E-01
DAV: 12 -0.157755013050E+04 0.47316E-03 -0.35811E-02 1281 0.246E-01 0.321E-01
DAV: 13 -0.157755104196E+04 -0.91146E-03 -0.10894E-02 1227 0.134E-01 0.147E-01
DAV: 14 -0.157755239015E+04 -0.13482E-02 -0.16206E-03 1236 0.684E-02 0.903E-02
DAV: 15 -0.157755340974E+04 -0.10196E-02 -0.54209E-04 1263 0.402E-02 0.690E-02
DAV: 16 -0.157755443653E+04 -0.10268E-02 -0.43411E-04 1227 0.336E-02 0.442E-02
DAV: 17 -0.157755522434E+04 -0.78781E-03 -0.23902E-04 1227 0.200E-02 0.236E-02
DAV: 18 -0.157755569395E+04 -0.46962E-03 -0.10565E-04 1128 0.131E-02 0.166E-02
DAV: 19 -0.157755601773E+04 -0.32377E-03 -0.66981E-05 1011 0.103E-02 0.131E-02
DAV: 20 -0.157755620757E+04 -0.18985E-03 -0.42961E-05 1002 0.808E-03 0.799E-03
DAV: 21 -0.157755627406E+04 -0.66485E-04 -0.14996E-05 840 0.521E-03 0.664E-03
DAV: 22 -0.157755630116E+04 -0.27100E-04 -0.65872E-06 786 0.329E-03 0.367E-03
DAV: 23 -0.157755632058E+04 -0.19418E-04 -0.42545E-06 795 0.262E-03 0.290E-03
DAV: 24 -0.157755632806E+04 -0.74834E-05 -0.17704E-06 768 0.166E-03
6 F= -.15775563E+04 E0= -.15775013E+04 d E =0.133811E+02
trial-energy change: 13.381150 1 .order -6.568377 -135.973993 122.837238
step: 0.3618(harm= 0.4600) dis= 0.23648 next Energy= -1617.624534 (dE=-0.267E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156884070166E+04 0.87156E+01 -0.90756E+03 1068 0.145E+02 0.559E+01
DAV: 2 -0.162298969144E+04 -0.54149E+02 -0.60873E+02 1263 0.341E+01 0.287E+01
DAV: 3 -0.161728652713E+04 0.57032E+01 -0.27983E+01 1344 0.101E+01 0.195E+01
DAV: 4 -0.161724966967E+04 0.36857E-01 -0.99138E+00 1245 0.494E+00 0.147E+01
DAV: 5 -0.161655629422E+04 0.69338E+00 -0.44794E+00 1398 0.347E+00 0.920E+00
DAV: 6 -0.161647262321E+04 0.83671E-01 -0.13714E+00 1326 0.212E+00 0.530E+00
DAV: 7 -0.161639079261E+04 0.81831E-01 -0.77852E-01 1299 0.151E+00 0.230E+00
DAV: 8 -0.161636784251E+04 0.22950E-01 -0.23712E-01 1308 0.844E-01 0.106E+00
DAV: 9 -0.161636359076E+04 0.42518E-02 -0.74148E-02 1254 0.475E-01 0.681E-01
DAV: 10 -0.161636177773E+04 0.18130E-02 -0.21599E-02 1200 0.239E-01 0.280E-01
DAV: 11 -0.161636217689E+04 -0.39917E-03 -0.95470E-03 1209 0.131E-01 0.147E-01
DAV: 12 -0.161636235652E+04 -0.17963E-03 -0.28786E-03 1263 0.739E-02 0.784E-02
DAV: 13 -0.161636265491E+04 -0.29839E-03 -0.56168E-04 1200 0.355E-02 0.408E-02
DAV: 14 -0.161636298958E+04 -0.33468E-03 -0.14629E-04 1254 0.187E-02 0.255E-02
DAV: 15 -0.161636328850E+04 -0.29891E-03 -0.65265E-05 1110 0.138E-02 0.154E-02
DAV: 16 -0.161636348884E+04 -0.20035E-03 -0.42929E-05 1002 0.988E-03 0.122E-02
DAV: 17 -0.161636362299E+04 -0.13415E-03 -0.28694E-05 930 0.788E-03 0.784E-03
DAV: 18 -0.161636368678E+04 -0.63791E-04 -0.12789E-05 831 0.497E-03 0.524E-03
DAV: 19 -0.161636371188E+04 -0.25097E-04 -0.56071E-06 795 0.318E-03 0.261E-03
DAV: 20 -0.161636372034E+04 -0.84597E-05 -0.19582E-06 777 0.183E-03
7 F= -.16163637E+04 E0= -.16163550E+04 d E =-.254262E+02
curvature: -0.35 expect dE=-0.280E+02 dE for cont linesearch -0.179E-02
trial: gam= 0.54815 g(F)= 0.799E+02 g(S)= 0.000E+00 ort =-0.113E+01 (trialstep = 0.773E+00)
search vector abs. value= 0.154E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.156965389622E+04 0.46710E+02 -0.11340E+04 1086 0.163E+02 0.687E+01
DAV: 2 -0.162858011379E+04 -0.58926E+02 -0.66462E+02 1227 0.364E+01 0.300E+01
DAV: 3 -0.162536481966E+04 0.32153E+01 -0.21648E+01 1272 0.772E+00 0.220E+01
DAV: 4 -0.162507697862E+04 0.28784E+00 -0.11008E+01 1353 0.479E+00 0.162E+01
DAV: 5 -0.162392637360E+04 0.11506E+01 -0.27201E+00 1272 0.308E+00 0.724E+00
DAV: 6 -0.162385045955E+04 0.75914E-01 -0.12267E+00 1272 0.232E+00 0.325E+00
DAV: 7 -0.162378591561E+04 0.64544E-01 -0.66053E-01 1299 0.114E+00 0.145E+00
DAV: 8 -0.162378490190E+04 0.10137E-02 -0.91647E-02 1191 0.474E-01 0.783E-01
DAV: 9 -0.162378454844E+04 0.35346E-03 -0.18906E-02 1389 0.346E-01 0.539E-01
DAV: 10 -0.162378172842E+04 0.28200E-02 -0.69936E-03 1272 0.196E-01 0.225E-01
DAV: 11 -0.162378197835E+04 -0.24994E-03 -0.38295E-03 1218 0.108E-01 0.118E-01
DAV: 12 -0.162378215987E+04 -0.18152E-03 -0.90592E-04 1227 0.588E-02 0.718E-02
DAV: 13 -0.162378255606E+04 -0.39619E-03 -0.32501E-04 1200 0.357E-02 0.431E-02
DAV: 14 -0.162378286443E+04 -0.30837E-03 -0.13561E-04 1317 0.258E-02 0.188E-02
DAV: 15 -0.162378306520E+04 -0.20078E-03 -0.69025E-05 1218 0.156E-02 0.174E-02
DAV: 16 -0.162378320725E+04 -0.14205E-03 -0.27527E-05 948 0.108E-02 0.892E-03
DAV: 17 -0.162378330997E+04 -0.10272E-03 -0.21900E-05 966 0.780E-03 0.520E-03
DAV: 18 -0.162378334732E+04 -0.37346E-04 -0.67777E-06 822 0.460E-03 0.384E-03
DAV: 19 -0.162378336837E+04 -0.21048E-04 -0.44785E-06 795 0.308E-03 0.197E-03
DAV: 20 -0.162378337539E+04 -0.70263E-05 -0.16139E-06 777 0.167E-03
8 F= -.16237834E+04 E0= -.16237521E+04 d E =-.741966E+01
trial-energy change: -7.419655 1 .order -9.069318 -61.271978 43.133342
step: 0.4355(harm= 0.4535) dis= 0.15477 next Energy= -1633.333335 (dE=-0.170E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.162769478214E+04 -0.39114E+01 -0.23286E+03 1068 0.740E+01 0.149E+01
DAV: 2 -0.163399917454E+04 -0.63044E+01 -0.80665E+01 1245 0.125E+01 0.872E+00
DAV: 3 -0.163359851399E+04 0.40066E+00 -0.41914E+00 1299 0.387E+00 0.661E+00
DAV: 4 -0.163333003323E+04 0.26848E+00 -0.12218E+00 1317 0.221E+00 0.500E+00
DAV: 5 -0.163327521174E+04 0.54821E-01 -0.12177E+00 1299 0.147E+00 0.316E+00
DAV: 6 -0.163321800255E+04 0.57209E-01 -0.29398E-01 1299 0.113E+00 0.141E+00
DAV: 7 -0.163320689537E+04 0.11107E-01 -0.10543E-01 1281 0.609E-01 0.570E-01
DAV: 8 -0.163320650751E+04 0.38787E-03 -0.31891E-02 1200 0.298E-01 0.344E-01
DAV: 9 -0.163320545258E+04 0.10549E-02 -0.84087E-03 1209 0.155E-01 0.186E-01
DAV: 10 -0.163320546132E+04 -0.87333E-05 -0.25840E-03 1200 0.811E-02 0.728E-02
DAV: 11 -0.163320550892E+04 -0.47609E-04 -0.78034E-04 1227 0.434E-02 0.351E-02
DAV: 12 -0.163320555364E+04 -0.44719E-04 -0.16562E-04 1227 0.209E-02 0.189E-02
DAV: 13 -0.163320560042E+04 -0.46776E-04 -0.36519E-05 1020 0.117E-02 0.105E-02
DAV: 14 -0.163320564041E+04 -0.39986E-04 -0.12311E-05 786 0.836E-03 0.571E-03
DAV: 15 -0.163320566972E+04 -0.29316E-04 -0.11289E-05 813 0.657E-03 0.415E-03
DAV: 16 -0.163320568327E+04 -0.13551E-04 -0.50793E-06 759 0.411E-03 0.305E-03
DAV: 17 -0.163320569164E+04 -0.83688E-05 -0.25373E-06 759 0.254E-03
9 F= -.16332057E+04 E0= -.16331779E+04 d E =-.168420E+02
curvature: -0.44 expect dE=-0.235E+02 dE for cont linesearch -0.459E-03
trial: gam= 0.60962 g(F)= 0.537E+02 g(S)= 0.000E+00 ort = 0.401E+00 (trialstep = 0.705E+00)
search vector abs. value= 0.111E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.161167090400E+04 0.21535E+02 -0.68530E+03 1068 0.128E+02 0.402E+01
DAV: 2 -0.163620727702E+04 -0.24536E+02 -0.29599E+02 1281 0.237E+01 0.183E+01
DAV: 3 -0.163386587040E+04 0.23414E+01 -0.13621E+01 1272 0.569E+00 0.130E+01
DAV: 4 -0.163375718815E+04 0.10868E+00 -0.11555E+01 1326 0.368E+00 0.978E+00
DAV: 5 -0.163294825306E+04 0.80894E+00 -0.18398E+00 1218 0.247E+00 0.407E+00
DAV: 6 -0.163287997701E+04 0.68276E-01 -0.24822E+00 1290 0.199E+00 0.232E+00
DAV: 7 -0.163283949465E+04 0.40482E-01 -0.10875E+00 1236 0.102E+00 0.898E-01
DAV: 8 -0.163283284778E+04 0.66469E-02 -0.67381E-02 1182 0.366E-01 0.458E-01
DAV: 9 -0.163283187911E+04 0.96867E-03 -0.12087E-02 1245 0.184E-01 0.166E-01
DAV: 10 -0.163283239849E+04 -0.51938E-03 -0.29130E-03 1245 0.968E-02 0.136E-01
DAV: 11 -0.163283271918E+04 -0.32068E-03 -0.21337E-03 1344 0.637E-02 0.658E-02
DAV: 12 -0.163283321473E+04 -0.49555E-03 -0.50212E-04 1227 0.378E-02 0.368E-02
DAV: 13 -0.163283373848E+04 -0.52375E-03 -0.16814E-04 1209 0.283E-02 0.210E-02
DAV: 14 -0.163283416066E+04 -0.42218E-03 -0.12956E-04 1254 0.241E-02 0.144E-02
DAV: 15 -0.163283433555E+04 -0.17489E-03 -0.57094E-05 1182 0.128E-02 0.895E-03
DAV: 16 -0.163283439817E+04 -0.62619E-04 -0.77561E-06 813 0.501E-03 0.502E-03
DAV: 17 -0.163283444364E+04 -0.45470E-04 -0.75965E-06 813 0.365E-03 0.254E-03
DAV: 18 -0.163283445544E+04 -0.11805E-04 -0.21459E-06 804 0.211E-03 0.142E-03
DAV: 19 -0.163283446118E+04 -0.57370E-05 -0.10454E-06 777 0.138E-03
10 F= -.16328345E+04 E0= -.16328049E+04 d E =0.371230E+00
trial-energy change: 0.371230 1 .order 4.642533 -38.015730 47.300796
step: 0.3672(harm= 0.3143) dis= 0.13267 next Energy= -1643.702812 (dE=-0.105E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.164047581620E+04 -0.76414E+01 -0.16535E+03 1068 0.632E+01 0.121E+01
DAV: 2 -0.164425720646E+04 -0.37814E+01 -0.54595E+01 1290 0.102E+01 0.754E+00
DAV: 3 -0.164398448935E+04 0.27272E+00 -0.60737E+00 1299 0.296E+00 0.581E+00
DAV: 4 -0.164372223317E+04 0.26226E+00 -0.18903E+00 1326 0.196E+00 0.440E+00