./Stage_1/VASP.out output for 592: Bi2WO6_1_opt
Status:
finished
Running VASP on 48 cores on 1 nodes:
Using executable /share/apps/medea/MD/TaskServer/Tools/vasp5.4.4/Linux-x86_64/vasp_std
On nodes
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
cn-mfs-9-13.local
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on 1 cores, 48 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR Bi W O
POSCAR found : 3 types and 36 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= 4 - approx SQRT( number of cores) |
| 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 !!!! |
| 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/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So 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 ...
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.120081145156E+04 0.12008E+04 -0.10631E+05 10368 0.133E+03
DAV: 2 -0.227797352170E+03 -0.14286E+04 -0.13924E+04 13824 0.294E+02
DAV: 3 -0.310559653734E+03 -0.82762E+02 -0.82346E+02 13824 0.739E+01
DAV: 4 -0.311464617472E+03 -0.90496E+00 -0.90464E+00 11712 0.895E+00
DAV: 5 -0.311484753322E+03 -0.20136E-01 -0.20135E-01 13776 0.117E+00 0.113E+02
RMM: 6 -0.228026363624E+03 0.83458E+02 -0.30241E+02 10383 0.379E+01 0.390E+01
RMM: 7 -0.235091860396E+03 -0.70655E+01 -0.11448E+01 10368 0.956E+00 0.276E+01
RMM: 8 -0.248071836745E+03 -0.12980E+02 -0.85859E+00 10368 0.718E+00 0.113E+01
RMM: 9 -0.257705267457E+03 -0.96334E+01 -0.93868E+00 10368 0.622E+00 0.511E+00
RMM: 10 -0.261955655917E+03 -0.42504E+01 -0.62317E+00 10368 0.481E+00 0.339E+00
RMM: 11 -0.262874605573E+03 -0.91895E+00 -0.17387E+00 10376 0.268E+00 0.157E+00
RMM: 12 -0.262972786679E+03 -0.98181E-01 -0.17529E-01 10381 0.109E+00 0.632E-01
RMM: 13 -0.262981509246E+03 -0.87226E-02 -0.38440E-02 10377 0.385E-01 0.319E-01
RMM: 14 -0.262983516761E+03 -0.20075E-02 -0.71314E-03 10389 0.190E-01 0.156E-01
RMM: 15 -0.262983708850E+03 -0.19209E-03 -0.99547E-04 10571 0.645E-02 0.718E-02
RMM: 16 -0.262983809249E+03 -0.10040E-03 -0.29952E-04 10362 0.411E-02 0.262E-02
RMM: 17 -0.262983828433E+03 -0.19184E-04 -0.45746E-05 8726 0.214E-02 0.111E-02
RMM: 18 -0.262983832232E+03 -0.37995E-05 -0.87233E-06 6614 0.662E-03
1 F= -.26922268E+03 E0= -.26922268E+03 d E =-.269223E+03 mag= -0.0000
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.107E+00 g(S)= 0.544E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.651E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.265289913856E+03 -0.23061E+01 -0.70694E+01 11088 0.255E+01 0.136E+01
RMM: 2 -0.263368644260E+03 0.19213E+01 -0.11149E+01 10368 0.794E+00 0.106E+01
RMM: 3 -0.262940442351E+03 0.42820E+00 -0.34675E-01 10368 0.139E+00 0.639E+00
RMM: 4 -0.262880237300E+03 0.60205E-01 -0.23627E-01 10368 0.107E+00 0.715E-01
RMM: 5 -0.262872904931E+03 0.73324E-02 -0.34934E-02 10384 0.428E-01 0.309E-01
RMM: 6 -0.262871790643E+03 0.11143E-02 -0.25991E-03 10368 0.122E-01 0.135E-01
RMM: 7 -0.262871940294E+03 -0.14965E-03 -0.49859E-04 10421 0.502E-02 0.553E-02
RMM: 8 -0.262871942398E+03 -0.21039E-05 -0.96519E-05 10078 0.219E-02
2 F= -.26890056E+03 E0= -.26890056E+03 d E =0.322126E+00 mag= -0.0000
trial-energy change: 0.322126 1 .order 0.293987 -0.650609 1.238583
step: 0.3248(harm= 0.3444) dis= 0.00448 next Energy= -269.327374 (dE=-0.105E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.264251999707E+03 -0.13801E+01 -0.32687E+01 10368 0.176E+01 0.911E+00
RMM: 2 -0.263355935222E+03 0.89606E+00 -0.51309E+00 10368 0.542E+00 0.689E+00
RMM: 3 -0.263189974097E+03 0.16596E+00 -0.11519E-01 10368 0.855E-01 0.435E+00
RMM: 4 -0.263162716850E+03 0.27257E-01 -0.10638E-01 10368 0.698E-01 0.559E-01
RMM: 5 -0.263158273384E+03 0.44435E-02 -0.97607E-03 10368 0.225E-01 0.154E-01
RMM: 6 -0.263158065463E+03 0.20792E-03 -0.65873E-04 10474 0.620E-02 0.944E-02
RMM: 7 -0.263158135885E+03 -0.70422E-04 -0.34799E-04 10286 0.412E-02 0.403E-02
RMM: 8 -0.263158129390E+03 0.64954E-05 -0.38922E-05 8395 0.148E-02
3 F= -.26932619E+03 E0= -.26932619E+03 d E =-.103510E+00 mag= -0.0000
curvature: -0.17 expect dE=-0.535E-02 dE for cont linesearch -0.242E-04
ZBRENT: interpolating
opt : 0.3201 next Energy= -269.326216 (dE=-0.104E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263157170087E+03 0.96580E-03 -0.14553E-03 13536 0.117E-01 0.598E-02
RMM: 2 -0.263157133596E+03 0.36491E-04 -0.24038E-04 10368 0.367E-02 0.457E-02
RMM: 3 -0.263157126278E+03 0.73187E-05 -0.50662E-06 5256 0.593E-03
4 F= -.26932620E+03 E0= -.26932620E+03 d E =-.103513E+00 mag= -0.0000
curvature: -0.16 expect dE=-0.488E-02 dE for cont linesearch -0.198E-05
trial: gam= 0.04254 g(F)= 0.274E-01 g(S)= 0.308E-02 ort = 0.284E-02 (trialstep = 0.864E+00)
search vector abs. value= 0.319E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263215243752E+03 -0.58110E-01 -0.50344E+00 10368 0.649E+00 0.128E+00
RMM: 2 -0.263196828538E+03 0.18415E-01 -0.17962E-01 10368 0.117E+00 0.439E-01
RMM: 3 -0.263192789467E+03 0.40391E-02 -0.65751E-03 10368 0.244E-01 0.602E-01
RMM: 4 -0.263192692215E+03 0.97253E-04 -0.36105E-04 10856 0.397E-02 0.559E-01
RMM: 5 -0.263192617288E+03 0.74927E-04 -0.10594E-03 10368 0.769E-02 0.231E-01
RMM: 6 -0.263192272794E+03 0.34449E-03 -0.54108E-04 10368 0.521E-02 0.788E-02
RMM: 7 -0.263192212778E+03 0.60016E-04 -0.14534E-04 10102 0.271E-02 0.454E-02
RMM: 8 -0.263192206630E+03 0.61481E-05 -0.16090E-05 6708 0.102E-02
5 F= -.26934208E+03 E0= -.26934208E+03 d E =-.158794E-01 mag= -0.0000
trial-energy change: -0.015879 1 .order -0.016108 -0.026469 -0.005748
step: 1.1264(harm= 1.1037) dis= 0.00827 next Energy= -269.342942 (dE=-0.167E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263200663124E+03 -0.84503E-02 -0.46280E-01 10368 0.197E+00 0.388E-01
RMM: 2 -0.263198950913E+03 0.17122E-02 -0.16782E-02 10368 0.355E-01 0.128E-01
RMM: 3 -0.263198582243E+03 0.36867E-03 -0.60379E-04 10368 0.741E-02 0.181E-01
RMM: 4 -0.263198573177E+03 0.90667E-05 -0.28699E-05 7518 0.119E-02
6 F= -.26934266E+03 E0= -.26934266E+03 d E =-.164594E-01 mag= -0.0000
curvature: -0.57 expect dE=-0.500E-02 dE for cont linesearch -0.404E-05
trial: gam= 0.30076 g(F)= 0.799E-02 g(S)= 0.784E-03 ort = 0.476E-03 (trialstep = 0.916E+00)
search vector abs. value= 0.119E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263225145611E+03 -0.26563E-01 -0.13818E+00 10368 0.344E+00 0.901E-01
RMM: 2 -0.263215318081E+03 0.98275E-02 -0.62318E-02 10368 0.641E-01 0.512E-01
RMM: 3 -0.263213485670E+03 0.18324E-02 -0.19877E-03 10368 0.112E-01 0.218E-01
RMM: 4 -0.263213129641E+03 0.35603E-03 -0.10451E-03 10368 0.705E-02 0.594E-02
RMM: 5 -0.263213108541E+03 0.21100E-04 -0.12183E-04 10304 0.257E-02 0.214E-02
RMM: 6 -0.263213106539E+03 0.20018E-05 -0.16735E-05 6902 0.916E-03
7 F= -.26934600E+03 E0= -.26934600E+03 d E =-.334757E-02 mag= -0.0000
trial-energy change: -0.003348 1 .order -0.003978 -0.008173 0.000217
step: 0.8749(harm= 0.8928) dis= 0.00340 next Energy= -269.346008 (dE=-0.335E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263212619439E+03 0.48910E-03 -0.28155E-03 13440 0.155E-01 0.390E-02
RMM: 2 -0.263212605893E+03 0.13546E-04 -0.11338E-04 10340 0.276E-02 0.233E-02
RMM: 3 -0.263212602791E+03 0.31020E-05 -0.30734E-06 5286 0.480E-03
8 F= -.26934601E+03 E0= -.26934601E+03 d E =-.335118E-02 mag= -0.0000
curvature: -0.26 expect dE=-0.277E-02 dE for cont linesearch -0.458E-07
trial: gam= 1.14034 g(F)= 0.578E-02 g(S)= 0.503E-02 ort =-0.462E-04 (trialstep = 0.414E+00)
search vector abs. value= 0.262E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263212684239E+03 -0.78346E-04 -0.63026E-01 10368 0.228E+00 0.162E-01
RMM: 2 -0.263213702252E+03 -0.10180E-02 -0.12887E-02 10368 0.312E-01 0.127E-01
RMM: 3 -0.263213590465E+03 0.11179E-03 -0.24642E-04 10376 0.435E-02 0.873E-02
RMM: 4 -0.263213536585E+03 0.53880E-04 -0.17646E-04 10368 0.300E-02 0.199E-02
RMM: 5 -0.263213537156E+03 -0.57135E-06 -0.17939E-05 6648 0.101E-02
9 F= -.26934944E+03 E0= -.26934944E+03 d E =-.343134E-02 mag= -0.0000
trial-energy change: -0.003431 1 .order -0.003388 -0.004448 -0.002328
step: 0.7818(harm= 0.8676) dis= 0.00481 next Energy= -269.350505 (dE=-0.450E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263211903675E+03 0.16329E-02 -0.50059E-01 10368 0.204E+00 0.144E-01
RMM: 2 -0.263212723763E+03 -0.82009E-03 -0.10343E-02 10368 0.279E-01 0.113E-01
RMM: 3 -0.263212636397E+03 0.87366E-04 -0.19938E-04 10376 0.390E-02 0.773E-02
RMM: 4 -0.263212595602E+03 0.40795E-04 -0.13830E-04 10326 0.266E-02 0.180E-02
RMM: 5 -0.263212596367E+03 -0.76464E-06 -0.14769E-05 6578 0.923E-03
10 F= -.26935072E+03 E0= -.26935072E+03 d E =-.471181E-02 mag= -0.0000
curvature: -1.02 expect dE=-0.454E-02 dE for cont linesearch -0.456E-04
ZBRENT: extrapolating
opt : 0.8695 next Energy= -269.350766 (dE=-0.476E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263212080264E+03 0.51534E-03 -0.28639E-02 12288 0.487E-01 0.360E-02
RMM: 2 -0.263212129863E+03 -0.49599E-04 -0.60288E-04 10368 0.674E-02 0.273E-02
RMM: 3 -0.263212125309E+03 0.45548E-05 -0.98282E-06 6040 0.942E-03
11 F= -.26935078E+03 E0= -.26935078E+03 d E =-.476998E-02 mag= -0.0000
curvature: -1.06 expect dE=-0.571E-02 dE for cont linesearch -0.133E-05
trial: gam= 0.49952 g(F)= 0.507E-02 g(S)= 0.306E-03 ort = 0.181E-03 (trialstep = 0.505E+00)
search vector abs. value= 0.121E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263214122852E+03 -0.19930E-02 -0.59349E-01 10368 0.223E+00 0.185E-01
RMM: 2 -0.263214956899E+03 -0.83405E-03 -0.13118E-02 10368 0.316E-01 0.168E-01
RMM: 3 -0.263214819720E+03 0.13718E-03 -0.22756E-04 10382 0.432E-02 0.129E-01
RMM: 4 -0.263214727177E+03 0.92543E-04 -0.27371E-04 10368 0.384E-02 0.183E-02
RMM: 5 -0.263214724974E+03 0.22030E-05 -0.21660E-05 7026 0.106E-02
12 F= -.26935260E+03 E0= -.26935260E+03 d E =-.182349E-02 mag= -0.0000
trial-energy change: -0.001823 1 .order -0.001816 -0.002758 -0.000874
step: 0.7388(harm= 0.7388) dis= 0.00278 next Energy= -269.352795 (dE=-0.202E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263215164699E+03 -0.43752E-03 -0.12880E-01 10368 0.104E+00 0.876E-02
RMM: 2 -0.263215355744E+03 -0.19105E-03 -0.29535E-03 10368 0.150E-01 0.780E-02
RMM: 3 -0.263215326175E+03 0.29569E-04 -0.49177E-05 8380 0.205E-02 0.615E-02
RMM: 4 -0.263215307237E+03 0.18938E-04 -0.57664E-05 9434 0.182E-02 0.782E-03
RMM: 5 -0.263215307085E+03 0.15292E-06 -0.51996E-06 6156 0.581E-03
13 F= -.26935282E+03 E0= -.26935282E+03 d E =-.204595E-02 mag= -0.0000
curvature: -0.82 expect dE=-0.298E-02 dE for cont linesearch -0.694E-06
trial: gam= 0.66364 g(F)= 0.303E-02 g(S)= 0.609E-03 ort = 0.101E-03 (trialstep = 0.552E+00)
search vector abs. value= 0.910E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263216363253E+03 -0.10560E-02 -0.55074E-01 10368 0.215E+00 0.132E-01
RMM: 2 -0.263217342427E+03 -0.97917E-03 -0.11770E-02 10368 0.301E-01 0.896E-02
RMM: 3 -0.263217241373E+03 0.10105E-03 -0.23244E-04 10384 0.426E-02 0.566E-02
RMM: 4 -0.263217194707E+03 0.46666E-04 -0.94274E-05 9792 0.220E-02 0.213E-02
RMM: 5 -0.263217192826E+03 0.18810E-05 -0.26128E-05 7010 0.126E-02
14 F= -.26935425E+03 E0= -.26935425E+03 d E =-.142279E-02 mag= -0.0000
trial-energy change: -0.001423 1 .order -0.001408 -0.002045 -0.000772
step: 0.8859(harm= 0.8859) dis= 0.00302 next Energy= -269.354465 (dE=-0.164E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263217401538E+03 -0.20683E-03 -0.20278E-01 10368 0.130E+00 0.813E-02
RMM: 2 -0.263217767324E+03 -0.36579E-03 -0.43868E-03 10368 0.184E-01 0.551E-02
RMM: 3 -0.263217730236E+03 0.37087E-04 -0.86593E-05 10118 0.260E-02 0.348E-02
RMM: 4 -0.263217713120E+03 0.17116E-04 -0.33854E-05 8252 0.135E-02 0.132E-02
RMM: 5 -0.263217712495E+03 0.62549E-06 -0.10274E-05 6378 0.824E-03
15 F= -.26935449E+03 E0= -.26935449E+03 d E =-.166325E-02 mag= -0.0000
curvature: -1.09 expect dE=-0.292E-02 dE for cont linesearch -0.227E-07
trial: gam= 0.75744 g(F)= 0.222E-02 g(S)= 0.459E-03 ort = 0.138E-04 (trialstep = 0.618E+00)
search vector abs. value= 0.793E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263216227823E+03 0.14853E-02 -0.65035E-01 10368 0.235E+00 0.229E-01
RMM: 2 -0.263217061298E+03 -0.83347E-03 -0.14975E-02 10368 0.342E-01 0.226E-01
RMM: 3 -0.263216896587E+03 0.16471E-03 -0.26810E-04 10426 0.478E-02 0.177E-01
RMM: 4 -0.263216786319E+03 0.11027E-03 -0.36400E-04 10368 0.442E-02 0.207E-02
RMM: 5 -0.263216783552E+03 0.27673E-05 -0.32928E-05 7694 0.126E-02
16 F= -.26935518E+03 E0= -.26935518E+03 d E =-.695960E-03 mag= -0.0000
trial-energy change: -0.000696 1 .order -0.000658 -0.001666 0.000350
step: 0.5110(harm= 0.5110) dis= 0.00146 next Energy= -269.355174 (dE=-0.688E-03)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263217077616E+03 -0.29130E-03 -0.19407E-02 10752 0.404E-01 0.400E-02
RMM: 2 -0.263217095675E+03 -0.18060E-04 -0.40545E-04 10368 0.566E-02 0.405E-02
RMM: 3 -0.263217090276E+03 0.53993E-05 -0.61290E-06 5478 0.784E-03
17 F= -.26935521E+03 E0= -.26935521E+03 d E =-.720029E-03 mag= 0.0000
curvature: -0.75 expect dE=-0.980E-03 dE for cont linesearch -0.203E-06
trial: gam= 0.50117 g(F)= 0.122E-02 g(S)= 0.868E-04 ort =-0.462E-04 (trialstep = 0.597E+00)
search vector abs. value= 0.325E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263217925779E+03 -0.83010E-03 -0.27150E-01 10368 0.153E+00 0.994E-02
RMM: 2 -0.263218404935E+03 -0.47916E-03 -0.59417E-03 10368 0.220E-01 0.545E-02
RMM: 3 -0.263218356818E+03 0.48117E-04 -0.10357E-04 10194 0.303E-02 0.404E-02
RMM: 4 -0.263218336400E+03 0.20418E-04 -0.36007E-05 8294 0.141E-02 0.164E-02
RMM: 5 -0.263218333867E+03 0.25338E-05 -0.12328E-05 6090 0.905E-03
18 F= -.26935587E+03 E0= -.26935587E+03 d E =-.662650E-03 mag= 0.0000
trial-energy change: -0.000663 1 .order -0.000658 -0.000764 -0.000551
step: 2.1399(harm= 2.1399) dis= 0.00462 next Energy= -269.356576 (dE=-0.137E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263217835988E+03 0.50041E-03 -0.18023E+00 10368 0.395E+00 0.261E-01
RMM: 2 -0.263220966922E+03 -0.31309E-02 -0.38880E-02 10368 0.563E-01 0.136E-01
RMM: 3 -0.263220660780E+03 0.30614E-03 -0.70294E-04 10472 0.781E-02 0.997E-02
RMM: 4 -0.263220538876E+03 0.12190E-03 -0.22549E-04 10368 0.346E-02 0.431E-02
RMM: 5 -0.263220522625E+03 0.16251E-04 -0.87705E-05 10190 0.217E-02 0.120E-02
RMM: 6 -0.263220521567E+03 0.10583E-05 -0.33077E-06 6422 0.455E-03
19 F= -.26935656E+03 E0= -.26935656E+03 d E =-.135412E-02 mag= -0.0000
curvature: -2.71 expect dE=-0.708E-02 dE for cont linesearch -0.267E-05
trial: gam= 2.02877 g(F)= 0.250E-02 g(S)= 0.111E-03 ort =-0.565E-04 (trialstep = 0.187E+00)
search vector abs. value= 0.157E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263221695829E+03 -0.11732E-02 -0.11785E-01 10368 0.100E+00 0.928E-02
RMM: 2 -0.263221854278E+03 -0.15845E-03 -0.25833E-03 10368 0.142E-01 0.675E-02
RMM: 3 -0.263221824659E+03 0.29618E-04 -0.55434E-05 9182 0.205E-02 0.374E-02
RMM: 4 -0.263221811449E+03 0.13210E-04 -0.28224E-05 7182 0.129E-02 0.978E-03
RMM: 5 -0.263221810757E+03 0.69174E-06 -0.46156E-06 5828 0.595E-03
20 F= -.26935694E+03 E0= -.26935694E+03 d E =-.377541E-03 mag= -0.0000
trial-energy change: -0.000378 1 .order -0.000376 -0.000466 -0.000286
step: 0.4846(harm= 0.4846) dis= 0.00270 next Energy= -269.357165 (dE=-0.605E-03)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263223180942E+03 -0.13695E-02 -0.29905E-01 10368 0.159E+00 0.149E-01
RMM: 2 -0.263223586328E+03 -0.40539E-03 -0.65154E-03 10368 0.225E-01 0.108E-01
RMM: 3 -0.263223513990E+03 0.72338E-04 -0.14318E-04 10304 0.326E-02 0.612E-02
RMM: 4 -0.263223483394E+03 0.30596E-04 -0.73668E-05 9980 0.196E-02 0.161E-02
RMM: 5 -0.263223481463E+03 0.19303E-05 -0.83186E-06 6476 0.707E-03
21 F= -.26935716E+03 E0= -.26935716E+03 d E =-.595090E-03 mag= 0.0000
curvature: -1.53 expect dE=-0.128E-02 dE for cont linesearch -0.112E-05
trial: gam= 0.29945 g(F)= 0.671E-03 g(S)= 0.166E-03 ort =-0.108E-03 (trialstep = 0.246E+00)
search vector abs. value= 0.218E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263223148750E+03 0.33464E-03 -0.30000E-02 10368 0.504E-01 0.393E-02
RMM: 2 -0.263223190111E+03 -0.41360E-04 -0.65401E-04 10368 0.711E-02 0.192E-02
RMM: 3 -0.263223183993E+03 0.61174E-05 -0.11448E-05 6370 0.106E-02
22 F= -.26935733E+03 E0= -.26935733E+03 d E =-.179511E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000180 1 .order -0.000181 -0.000198 -0.000163
step: 0.9853(harm= 1.4054) dis= 0.00273 next Energy= -269.357721 (dE=-0.565E-03)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263221759394E+03 0.14307E-02 -0.26867E-01 10368 0.151E+00 0.120E-01
RMM: 2 -0.263222098983E+03 -0.33959E-03 -0.57609E-03 10368 0.211E-01 0.624E-02
RMM: 3 -0.263222040639E+03 0.58344E-04 -0.12208E-04 10100 0.317E-02 0.511E-02
RMM: 4 -0.263222025850E+03 0.14790E-04 -0.22953E-05 7054 0.114E-02 0.336E-02
RMM: 5 -0.263222022652E+03 0.31979E-05 -0.13416E-05 6534 0.934E-03
23 F= -.26935761E+03 E0= -.26935761E+03 d E =-.450319E-03 mag= -0.0000
curvature: -1.66 expect dE=-0.700E-03 dE for cont linesearch -0.868E-05
ZBRENT: extrapolating
opt : 1.1273 next Energy= -269.357613 (dE=-0.458E-03)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263221743454E+03 0.28240E-03 -0.99342E-03 10752 0.289E-01 0.233E-02
RMM: 2 -0.263221757209E+03 -0.13755E-04 -0.21630E-04 10362 0.410E-02 0.113E-02
RMM: 3 -0.263221755191E+03 0.20182E-05 -0.38879E-06 5666 0.616E-03
24 F= -.26935761E+03 E0= -.26935761E+03 d E =-.458370E-03 mag= 0.0000
curvature: -1.45 expect dE=-0.740E-03 dE for cont linesearch -0.150E-06
trial: gam= 0.56280 g(F)= 0.396E-03 g(S)= 0.115E-03 ort = 0.150E-04 (trialstep = 0.423E+00)
search vector abs. value= 0.122E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.263221523052E+03 0.23416E-03 -0.47603E-02 10368 0.631E-01 0.540E-02
RMM: 2 -0.263221587337E+03 -0.64285E-04 -0.10203E-03 10368 0.887E-02 0.356E-02
RMM: 3 -0.263221577034E+03 0.10304E-04 -0.19442E-05 6918 0.129E-02 0.198E-02
RMM: 4 -0.263221573792E+03 0.32420E-05 -0.11327E-05 6198 0.892E-03
25 F= -.26935779E+03 E0= -.26935779E+03 d E =-.174110E-03 mag= -0.0000
trial-energy change: -0.000174 1 .order -0.000173 -0.000219 -0.000128
step: 1.0120(harm= 1.0120) dis= 0.00200 next Energy= -269.357876 (dE=-0.262E-03)
reached required accuracy - stopping structural energy minimisation