lanczos: so long a journey
Posted: Tue May 27, 2014 1:54 am
Dear Prof. Graeme
Thanks for distributing the VTST code!
I use lanczos in the latest version of VTST code for finding the saddle point, MODCAR and initial guess of POSCAR are prepared, I use the following INCAR，and the running is aberrant:
1. after several steps, the energy becomes a constant but the job is going on, perhaps it will stop at step 5000(I use NSW=5000 in INCAR)
2.The structure is never changing although the CONTCAR is renew
I have used the 2.03c of VTST code, and never found these strange phenomena.
Would you kindly drop me a message what is wrong with lanczos?
here is my INCAR and following is part of OSZICAR:
************************
SYSTEM=lanczos ts
#Typical Lanczos run
IBRION=3
POTIM=0.0
NSW=5000
EDIFF=1E-08
EDIFFG=-0.001
PREC=Norm
# LANCZOS PARAMETERS
ICHAIN = 3
Snl = 20
Sltol = 1E-2
SdR = 1E-3
IOPT=10
GGA=PE
ENMAX=400
IDIPOL=3
ENAUG=650
*************************
OSZICAR
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
N E dE d eps ncg rms rms(c)
RMM: 1 0.117264301285E+04 0.11726E+04 -0.23160E+04 715 0.952E+02
RMM: 2 0.454444059279E+03 -0.71820E+03 -0.80230E+03 715 0.235E+02
RMM: 3 0.208473000713E+03 -0.24597E+03 -0.36180E+03 715 0.163E+02
RMM: 4 0.350395512397E+02 -0.17343E+03 -0.17535E+03 715 0.146E+02
RMM: 5 -0.456446727278E+02 -0.80684E+02 -0.72427E+02 715 0.102E+02
RMM: 6 -0.852690608127E+02 -0.39624E+02 -0.33074E+02 715 0.851E+01
RMM: 7 -0.100656371079E+03 -0.15387E+02 -0.13835E+02 715 0.604E+01
RMM: 8 -0.110442071843E+03 -0.97857E+01 -0.76627E+01 715 0.507E+01
RMM: 9 -0.122944521591E+03 -0.12502E+02 -0.11840E+02 1996 0.363E+01
RMM: 10 -0.126104479098E+03 -0.31600E+01 -0.29689E+01 2218 0.844E+00
RMM: 11 -0.126986170586E+03 -0.88169E+00 -0.74528E+00 2091 0.340E+00
RMM: 12 -0.127242049153E+03 -0.25588E+00 -0.21120E+00 2219 0.147E+00 0.261E+01
RMM: 13 -0.120800514914E+03 0.64415E+01 -0.23766E+02 1930 0.560E+01 0.226E+01
RMM: 14 -0.112695982091E+03 0.81045E+01 -0.37352E+01 1647 0.281E+01 0.111E+01
RMM: 15 -0.109241837893E+03 0.34541E+01 -0.12081E+01 1862 0.122E+01 0.646E+00
RMM: 16 -0.108425484981E+03 0.81635E+00 -0.25322E+00 1765 0.497E+00 0.368E+00
RMM: 17 -0.108286041450E+03 0.13944E+00 -0.13634E+00 2003 0.362E+00 0.276E+00
RMM: 18 -0.108292337126E+03 -0.62957E-02 -0.74448E-01 1830 0.329E+00 0.191E+00
RMM: 19 -0.108216309334E+03 0.76028E-01 -0.20714E-01 1600 0.195E+00 0.144E+00
RMM: 20 -0.108191095264E+03 0.25214E-01 -0.90170E-02 1874 0.109E+00 0.462E-01
RMM: 21 -0.108195914403E+03 -0.48191E-02 -0.46175E-02 2015 0.561E-01 0.611E-01
RMM: 22 -0.108191623181E+03 0.42912E-02 -0.94757E-03 1580 0.434E-01 0.108E-01
RMM: 23 -0.108191928478E+03 -0.30530E-03 -0.40709E-03 1987 0.197E-01 0.811E-02
RMM: 24 -0.108192090926E+03 -0.16245E-03 -0.10199E-03 2000 0.870E-02 0.383E-02
RMM: 25 -0.108192420045E+03 -0.32912E-03 -0.37104E-04 1674 0.601E-02 0.723E-02
RMM: 26 -0.108192689251E+03 -0.26921E-03 -0.38845E-04 1596 0.599E-02 0.392E-02
RMM: 27 -0.108192813812E+03 -0.12456E-03 -0.75187E-05 1623 0.313E-02 0.116E-02
RMM: 28 -0.108193009808E+03 -0.19600E-03 -0.54661E-05 1574 0.205E-02 0.896E-03
RMM: 29 -0.108193104521E+03 -0.94713E-04 -0.22496E-05 1628 0.125E-02 0.333E-03
RMM: 30 -0.108193175542E+03 -0.71021E-04 -0.11869E-05 1736 0.845E-03 0.427E-03
RMM: 31 -0.108193217427E+03 -0.41885E-04 -0.37988E-06 1684 0.532E-03 0.384E-03
RMM: 32 -0.108193249446E+03 -0.32019E-04 -0.31314E-06 1834 0.470E-03 0.153E-03
RMM: 33 -0.108193268827E+03 -0.19381E-04 -0.11172E-06 1682 0.313E-03 0.226E-03
RMM: 34 -0.108193279445E+03 -0.10617E-04 -0.33735E-07 1599 0.184E-03 0.602E-04
RMM: 35 -0.108193288825E+03 -0.93802E-05 -0.18412E-07 1268 0.127E-03 0.433E-04
RMM: 36 -0.108193294885E+03 -0.60601E-05 -0.20612E-07 1205 0.120E-03 0.194E-04
RMM: 37 -0.108193296627E+03 -0.17419E-05 -0.30151E-08 1029 0.803E-04 0.205E-04
RMM: 38 -0.108193297224E+03 -0.59722E-06 0.14564E-08 916 0.493E-04 0.910E-05
RMM: 39 -0.108193297568E+03 -0.34442E-06 0.17408E-08 840 0.388E-04 0.418E-05
RMM: 40 -0.108193297718E+03 -0.14926E-06 0.15351E-08 789 0.328E-04 0.322E-05
RMM: 41 -0.108193297730E+03 -0.12369E-07 0.14376E-08 590 0.187E-04 0.141E-05
RMM: 42 -0.108193297747E+03 -0.17049E-07 0.11294E-08 560 0.151E-04 0.148E-05
RMM: 43 -0.108193297752E+03 -0.51223E-08 0.92477E-09 489 0.123E-04
1 F= -.10817480E+03 E0= -.10817372E+03 d E =-.108175E+03
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108195140049E+03 -0.10820E+03 -0.54418E-03 1431 0.339E-01 0.152E-02
RMM: 2 -0.108195141060E+03 -0.10112E-05 -0.90809E-05 1502 0.500E-02 0.403E-02
RMM: 3 -0.108195121604E+03 0.19456E-04 -0.13327E-05 1660 0.131E-02 0.765E-03
RMM: 4 -0.108195122004E+03 -0.39990E-06 -0.32264E-06 1681 0.789E-03 0.461E-03
RMM: 5 -0.108195122125E+03 -0.12129E-06 -0.13444E-06 1660 0.449E-03 0.276E-03
RMM: 6 -0.108195122004E+03 0.12101E-06 -0.50511E-07 1607 0.276E-03 0.134E-03
RMM: 7 -0.108195121981E+03 0.23557E-07 -0.93767E-08 1317 0.120E-03 0.631E-04
RMM: 8 -0.108195121978E+03 0.24202E-08 -0.17898E-08 890 0.759E-04
2 F= -.10817663E+03 E0= -.10817554E+03 d E =-.183205E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108189291991E+03 -0.10819E+03 -0.11002E-02 1431 0.486E-01 0.173E-02
RMM: 2 -0.108189272942E+03 0.19049E-04 -0.22311E-04 1436 0.108E-01 0.173E-02
RMM: 3 -0.108189274988E+03 -0.20466E-05 -0.25623E-05 1918 0.150E-02 0.194E-02
RMM: 4 -0.108189271609E+03 0.33799E-05 -0.73717E-06 1741 0.949E-03 0.658E-03
RMM: 5 -0.108189271725E+03 -0.11643E-06 -0.19515E-06 1681 0.536E-03 0.497E-03
RMM: 6 -0.108189271913E+03 -0.18781E-06 -0.12714E-06 1539 0.414E-03 0.190E-03
RMM: 7 -0.108189271897E+03 0.16225E-07 -0.20185E-07 1567 0.201E-03 0.828E-04
RMM: 8 -0.108189271885E+03 0.11775E-07 -0.43501E-08 1034 0.884E-04 0.439E-04
RMM: 9 -0.108189271889E+03 -0.41900E-08 -0.18063E-08 845 0.764E-04
3 F= -.10817081E+03 E0= -.10816972E+03 d E =0.582301E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193298391E+03 -0.10819E+03 -0.11289E-02 1433 0.487E-01 0.274E-02
RMM: 2 -0.108193303036E+03 -0.46445E-05 -0.31666E-04 1437 0.118E-01 0.501E-02
RMM: 3 -0.108193278939E+03 0.24096E-04 -0.46185E-05 1777 0.210E-02 0.224E-02
RMM: 4 -0.108193272822E+03 0.61169E-05 -0.11855E-05 1667 0.151E-02 0.779E-03
RMM: 5 -0.108193272903E+03 -0.80674E-07 -0.21979E-06 1574 0.648E-03 0.472E-03
RMM: 6 -0.108193272933E+03 -0.30425E-07 -0.17448E-06 1682 0.485E-03 0.253E-03
RMM: 7 -0.108193272759E+03 0.17420E-06 -0.39084E-07 1608 0.281E-03 0.129E-03
RMM: 8 -0.108193272732E+03 0.26770E-07 -0.99320E-08 1364 0.128E-03 0.535E-04
RMM: 9 -0.108193272732E+03 0.36471E-09 -0.23105E-08 882 0.699E-04
4 F= -.10817479E+03 E0= -.10817370E+03 d E =-.398441E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108191851922E+03 -0.10819E+03 -0.11256E-02 1434 0.492E-01 0.244E-02
RMM: 2 -0.108191846053E+03 0.58692E-05 -0.22590E-04 1439 0.928E-02 0.501E-02
RMM: 3 -0.108191820358E+03 0.25695E-04 -0.34187E-05 1754 0.187E-02 0.171E-02
RMM: 4 -0.108191817767E+03 0.25905E-05 -0.92366E-06 1659 0.133E-02 0.711E-03
RMM: 5 -0.108191818082E+03 -0.31530E-06 -0.20762E-06 1558 0.625E-03 0.372E-03
RMM: 6 -0.108191818284E+03 -0.20201E-06 -0.11341E-06 1599 0.452E-03 0.175E-03
RMM: 7 -0.108191818232E+03 0.52398E-07 -0.22325E-07 1602 0.182E-03 0.877E-04
RMM: 8 -0.108191818241E+03 -0.91304E-08 -0.57454E-08 1121 0.918E-04
5 F= -.10817332E+03 E0= -.10817223E+03 d E =0.147241E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108196704499E+03 -0.10820E+03 -0.11208E-02 1430 0.492E-01 0.172E-02
RMM: 2 -0.108196683606E+03 0.20893E-04 -0.25111E-04 1431 0.117E-01 0.847E-03
RMM: 3 -0.108196685594E+03 -0.19883E-05 -0.25049E-05 1944 0.150E-02 0.946E-03
RMM: 4 -0.108196685168E+03 0.42640E-06 -0.39601E-06 1847 0.649E-03 0.791E-03
RMM: 5 -0.108196684825E+03 0.34235E-06 -0.14886E-06 1686 0.425E-03 0.452E-03
RMM: 6 -0.108196684779E+03 0.46414E-07 -0.10538E-06 1525 0.430E-03 0.242E-03
RMM: 7 -0.108196684658E+03 0.12107E-06 -0.22700E-07 1491 0.237E-03 0.937E-04
RMM: 8 -0.108196684647E+03 0.10406E-07 -0.48137E-08 1033 0.887E-04 0.397E-04
RMM: 9 -0.108196684656E+03 -0.86084E-08 -0.20462E-08 881 0.643E-04
6 F= -.10817817E+03 E0= -.10817709E+03 d E =-.485269E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108191454858E+03 -0.10819E+03 -0.11362E-02 1434 0.490E-01 0.225E-02
RMM: 2 -0.108191441340E+03 0.13518E-04 -0.27795E-04 1433 0.118E-01 0.296E-02
RMM: 3 -0.108191438013E+03 0.33272E-05 -0.32736E-05 1835 0.175E-02 0.230E-02
RMM: 4 -0.108191433068E+03 0.49446E-05 -0.11077E-05 1712 0.131E-02 0.761E-03
RMM: 5 -0.108191432993E+03 0.75676E-07 -0.19958E-06 1633 0.574E-03 0.512E-03
RMM: 6 -0.108191433392E+03 -0.39943E-06 -0.14570E-06 1602 0.442E-03 0.264E-03
RMM: 7 -0.108191433420E+03 -0.28273E-07 -0.32559E-07 1562 0.265E-03 0.115E-03
RMM: 8 -0.108191433404E+03 0.16384E-07 -0.85176E-08 1326 0.132E-03 0.496E-04
RMM: 9 -0.108191433413E+03 -0.85247E-08 -0.18677E-08 862 0.657E-04
7 F= -.10817297E+03 E0= -.10817189E+03 d E =0.520682E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108196322134E+03 -0.10820E+03 -0.10962E-02 1433 0.484E-01 0.187E-02
RMM: 2 -0.108196306173E+03 0.15961E-04 -0.22583E-04 1435 0.106E-01 0.231E-02
RMM: 3 -0.108196304712E+03 0.14612E-05 -0.26766E-05 1850 0.162E-02 0.198E-02
RMM: 4 -0.108196300815E+03 0.38974E-05 -0.81635E-06 1735 0.110E-02 0.672E-03
RMM: 5 -0.108196300542E+03 0.27314E-06 -0.16732E-06 1618 0.540E-03 0.443E-03
RMM: 6 -0.108196300413E+03 0.12837E-06 -0.13041E-06 1583 0.425E-03 0.246E-03
RMM: 7 -0.108196300299E+03 0.11443E-06 -0.30972E-07 1613 0.234E-03 0.100E-03
RMM: 8 -0.108196300298E+03 0.10232E-08 -0.73585E-08 1267 0.119E-03
8 F= -.10817779E+03 E0= -.10817672E+03 d E =-.482533E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193307021E+03 -0.10819E+03 -0.51864E-03 1430 0.326E-01 0.969E-03
RMM: 2 -0.108193296707E+03 0.10315E-04 -0.79315E-05 1447 0.598E-02 0.653E-03
RMM: 3 -0.108193298950E+03 -0.22427E-05 -0.13712E-05 1758 0.114E-02 0.116E-02
RMM: 4 -0.108193297567E+03 0.13822E-05 -0.22613E-06 1708 0.609E-03 0.356E-03
RMM: 5 -0.108193297752E+03 -0.18494E-06 -0.93815E-07 1664 0.348E-03 0.204E-03
RMM: 6 -0.108193297772E+03 -0.19898E-07 -0.42757E-07 1644 0.254E-03 0.127E-03
RMM: 7 -0.108193297762E+03 0.10300E-07 -0.11223E-07 1448 0.127E-03 0.555E-04
RMM: 8 -0.108193297753E+03 0.92332E-08 -0.13894E-08 842 0.606E-04
9 F= -.10817480E+03 E0= -.10817372E+03 d E =0.299232E-02^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^from here E0 becomes a constant
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297751E+03 -0.10819E+03 -0.10044E-08 812 0.551E-04 0.149E-04
RMM: 2 -0.108193297751E+03 -0.27376E-09 -0.64200E-09 808 0.528E-04
10 F= -.10817480E+03 E0= -.10817372E+03 d E =-.889882E-06
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297752E+03 -0.10819E+03 -0.27749E-09 776 0.331E-04 0.153E-04
RMM: 2 -0.108193297756E+03 -0.39581E-08 -0.55407E-09 776 0.277E-04
11 F= -.10817480E+03 E0= -.10817372E+03 d E =-.698824E-06
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 -0.25811E-09 752 0.302E-04 0.436E-05
RMM: 2 -0.108193297750E+03 -0.31196E-09 -0.10886E-09 674 0.164E-04
12 F= -.10817480E+03 E0= -.10817372E+03 d E =0.935171E-06
..............................
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.16168E-61 1 -0.118E-56 0.175E-12
RMM: 2 -0.108193297750E+03 -0.18190E-11 0.14819E-61 1 -0.142E-56
2188 F= -.10817480E+03 E0= -.10817372E+03 d E =-.163709E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.15808E-61 1 -0.991E-57 0.179E-12
RMM: 2 -0.108193297750E+03 -0.36380E-11 0.14832E-61 1 -0.117E-56
2189 F= -.10817480E+03 E0= -.10817372E+03 d E =0.163709E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.15595E-61 1 -0.133E-56 0.228E-12
RMM: 2 -0.108193297750E+03 0.81855E-11 0.13337E-61 1 -0.116E-56
2190 F= -.10817480E+03 E0= -.10817372E+03 d E =-.727596E-11
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.13655E-61 1 -0.112E-56 0.911E-13
RMM: 2 -0.108193297750E+03 -0.10914E-10 0.14228E-61 1 -0.131E-56
2191 F= -.10817480E+03 E0= -.10817372E+03 d E =-.145519E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.15098E-61 1 -0.980E-57 0.133E-12
RMM: 2 -0.108193297750E+03 -0.63665E-11 0.13157E-61 1 -0.116E-56
2192 F= -.10817480E+03 E0= -.10817372E+03 d E =0.163709E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.12871E-61 1 -0.115E-56 0.135E-12
RMM: 2 -0.108193297750E+03 0.63665E-11 0.14677E-61 1 -0.112E-56
2193 F= -.10817480E+03 E0= -.10817372E+03 d E =0.272848E-11
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.14441E-61 1 -0.123E-56 0.165E-12
RMM: 2 -0.108193297750E+03 0.81855E-11 0.14512E-61 1 -0.105E-56
2194 F= -.10817480E+03 E0= -.10817372E+03 d E =-.545697E-11
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.13259E-61 1 -0.129E-56 0.135E-12
RMM: 2 -0.108193297750E+03 -0.18190E-11 0.15707E-61 1 -0.107E-56
2195 F= -.10817480E+03 E0= -.10817372E+03 d E =-.636646E-11
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.13236E-61 1 -0.132E-56 0.265E-12
RMM: 2 -0.108193297750E+03 0.63665E-11 0.15313E-61 1 -0.984E-57
2196 F= -.10817480E+03 E0= -.10817372E+03 d E =0.127329E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.13216E-61 1 -0.121E-56 0.160E-12
RMM: 2 -0.108193297750E+03 -0.13642E-10 0.13672E-61 1 -0.119E-56
2197 F= -.10817480E+03 E0= -.10817372E+03 d E =-.136424E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.14527E-61 1 -0.123E-56 0.177E-12
RMM: 2 -0.108193297750E+03 -0.27285E-11 0.13028E-61 1 -0.114E-56
.......................................
Thanks for distributing the VTST code!
I use lanczos in the latest version of VTST code for finding the saddle point, MODCAR and initial guess of POSCAR are prepared, I use the following INCAR，and the running is aberrant:
1. after several steps, the energy becomes a constant but the job is going on, perhaps it will stop at step 5000(I use NSW=5000 in INCAR)
2.The structure is never changing although the CONTCAR is renew
I have used the 2.03c of VTST code, and never found these strange phenomena.
Would you kindly drop me a message what is wrong with lanczos?
here is my INCAR and following is part of OSZICAR:
************************
SYSTEM=lanczos ts
#Typical Lanczos run
IBRION=3
POTIM=0.0
NSW=5000
EDIFF=1E-08
EDIFFG=-0.001
PREC=Norm
# LANCZOS PARAMETERS
ICHAIN = 3
Snl = 20
Sltol = 1E-2
SdR = 1E-3
IOPT=10
GGA=PE
ENMAX=400
IDIPOL=3
ENAUG=650
*************************
OSZICAR
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
N E dE d eps ncg rms rms(c)
RMM: 1 0.117264301285E+04 0.11726E+04 -0.23160E+04 715 0.952E+02
RMM: 2 0.454444059279E+03 -0.71820E+03 -0.80230E+03 715 0.235E+02
RMM: 3 0.208473000713E+03 -0.24597E+03 -0.36180E+03 715 0.163E+02
RMM: 4 0.350395512397E+02 -0.17343E+03 -0.17535E+03 715 0.146E+02
RMM: 5 -0.456446727278E+02 -0.80684E+02 -0.72427E+02 715 0.102E+02
RMM: 6 -0.852690608127E+02 -0.39624E+02 -0.33074E+02 715 0.851E+01
RMM: 7 -0.100656371079E+03 -0.15387E+02 -0.13835E+02 715 0.604E+01
RMM: 8 -0.110442071843E+03 -0.97857E+01 -0.76627E+01 715 0.507E+01
RMM: 9 -0.122944521591E+03 -0.12502E+02 -0.11840E+02 1996 0.363E+01
RMM: 10 -0.126104479098E+03 -0.31600E+01 -0.29689E+01 2218 0.844E+00
RMM: 11 -0.126986170586E+03 -0.88169E+00 -0.74528E+00 2091 0.340E+00
RMM: 12 -0.127242049153E+03 -0.25588E+00 -0.21120E+00 2219 0.147E+00 0.261E+01
RMM: 13 -0.120800514914E+03 0.64415E+01 -0.23766E+02 1930 0.560E+01 0.226E+01
RMM: 14 -0.112695982091E+03 0.81045E+01 -0.37352E+01 1647 0.281E+01 0.111E+01
RMM: 15 -0.109241837893E+03 0.34541E+01 -0.12081E+01 1862 0.122E+01 0.646E+00
RMM: 16 -0.108425484981E+03 0.81635E+00 -0.25322E+00 1765 0.497E+00 0.368E+00
RMM: 17 -0.108286041450E+03 0.13944E+00 -0.13634E+00 2003 0.362E+00 0.276E+00
RMM: 18 -0.108292337126E+03 -0.62957E-02 -0.74448E-01 1830 0.329E+00 0.191E+00
RMM: 19 -0.108216309334E+03 0.76028E-01 -0.20714E-01 1600 0.195E+00 0.144E+00
RMM: 20 -0.108191095264E+03 0.25214E-01 -0.90170E-02 1874 0.109E+00 0.462E-01
RMM: 21 -0.108195914403E+03 -0.48191E-02 -0.46175E-02 2015 0.561E-01 0.611E-01
RMM: 22 -0.108191623181E+03 0.42912E-02 -0.94757E-03 1580 0.434E-01 0.108E-01
RMM: 23 -0.108191928478E+03 -0.30530E-03 -0.40709E-03 1987 0.197E-01 0.811E-02
RMM: 24 -0.108192090926E+03 -0.16245E-03 -0.10199E-03 2000 0.870E-02 0.383E-02
RMM: 25 -0.108192420045E+03 -0.32912E-03 -0.37104E-04 1674 0.601E-02 0.723E-02
RMM: 26 -0.108192689251E+03 -0.26921E-03 -0.38845E-04 1596 0.599E-02 0.392E-02
RMM: 27 -0.108192813812E+03 -0.12456E-03 -0.75187E-05 1623 0.313E-02 0.116E-02
RMM: 28 -0.108193009808E+03 -0.19600E-03 -0.54661E-05 1574 0.205E-02 0.896E-03
RMM: 29 -0.108193104521E+03 -0.94713E-04 -0.22496E-05 1628 0.125E-02 0.333E-03
RMM: 30 -0.108193175542E+03 -0.71021E-04 -0.11869E-05 1736 0.845E-03 0.427E-03
RMM: 31 -0.108193217427E+03 -0.41885E-04 -0.37988E-06 1684 0.532E-03 0.384E-03
RMM: 32 -0.108193249446E+03 -0.32019E-04 -0.31314E-06 1834 0.470E-03 0.153E-03
RMM: 33 -0.108193268827E+03 -0.19381E-04 -0.11172E-06 1682 0.313E-03 0.226E-03
RMM: 34 -0.108193279445E+03 -0.10617E-04 -0.33735E-07 1599 0.184E-03 0.602E-04
RMM: 35 -0.108193288825E+03 -0.93802E-05 -0.18412E-07 1268 0.127E-03 0.433E-04
RMM: 36 -0.108193294885E+03 -0.60601E-05 -0.20612E-07 1205 0.120E-03 0.194E-04
RMM: 37 -0.108193296627E+03 -0.17419E-05 -0.30151E-08 1029 0.803E-04 0.205E-04
RMM: 38 -0.108193297224E+03 -0.59722E-06 0.14564E-08 916 0.493E-04 0.910E-05
RMM: 39 -0.108193297568E+03 -0.34442E-06 0.17408E-08 840 0.388E-04 0.418E-05
RMM: 40 -0.108193297718E+03 -0.14926E-06 0.15351E-08 789 0.328E-04 0.322E-05
RMM: 41 -0.108193297730E+03 -0.12369E-07 0.14376E-08 590 0.187E-04 0.141E-05
RMM: 42 -0.108193297747E+03 -0.17049E-07 0.11294E-08 560 0.151E-04 0.148E-05
RMM: 43 -0.108193297752E+03 -0.51223E-08 0.92477E-09 489 0.123E-04
1 F= -.10817480E+03 E0= -.10817372E+03 d E =-.108175E+03
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108195140049E+03 -0.10820E+03 -0.54418E-03 1431 0.339E-01 0.152E-02
RMM: 2 -0.108195141060E+03 -0.10112E-05 -0.90809E-05 1502 0.500E-02 0.403E-02
RMM: 3 -0.108195121604E+03 0.19456E-04 -0.13327E-05 1660 0.131E-02 0.765E-03
RMM: 4 -0.108195122004E+03 -0.39990E-06 -0.32264E-06 1681 0.789E-03 0.461E-03
RMM: 5 -0.108195122125E+03 -0.12129E-06 -0.13444E-06 1660 0.449E-03 0.276E-03
RMM: 6 -0.108195122004E+03 0.12101E-06 -0.50511E-07 1607 0.276E-03 0.134E-03
RMM: 7 -0.108195121981E+03 0.23557E-07 -0.93767E-08 1317 0.120E-03 0.631E-04
RMM: 8 -0.108195121978E+03 0.24202E-08 -0.17898E-08 890 0.759E-04
2 F= -.10817663E+03 E0= -.10817554E+03 d E =-.183205E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108189291991E+03 -0.10819E+03 -0.11002E-02 1431 0.486E-01 0.173E-02
RMM: 2 -0.108189272942E+03 0.19049E-04 -0.22311E-04 1436 0.108E-01 0.173E-02
RMM: 3 -0.108189274988E+03 -0.20466E-05 -0.25623E-05 1918 0.150E-02 0.194E-02
RMM: 4 -0.108189271609E+03 0.33799E-05 -0.73717E-06 1741 0.949E-03 0.658E-03
RMM: 5 -0.108189271725E+03 -0.11643E-06 -0.19515E-06 1681 0.536E-03 0.497E-03
RMM: 6 -0.108189271913E+03 -0.18781E-06 -0.12714E-06 1539 0.414E-03 0.190E-03
RMM: 7 -0.108189271897E+03 0.16225E-07 -0.20185E-07 1567 0.201E-03 0.828E-04
RMM: 8 -0.108189271885E+03 0.11775E-07 -0.43501E-08 1034 0.884E-04 0.439E-04
RMM: 9 -0.108189271889E+03 -0.41900E-08 -0.18063E-08 845 0.764E-04
3 F= -.10817081E+03 E0= -.10816972E+03 d E =0.582301E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193298391E+03 -0.10819E+03 -0.11289E-02 1433 0.487E-01 0.274E-02
RMM: 2 -0.108193303036E+03 -0.46445E-05 -0.31666E-04 1437 0.118E-01 0.501E-02
RMM: 3 -0.108193278939E+03 0.24096E-04 -0.46185E-05 1777 0.210E-02 0.224E-02
RMM: 4 -0.108193272822E+03 0.61169E-05 -0.11855E-05 1667 0.151E-02 0.779E-03
RMM: 5 -0.108193272903E+03 -0.80674E-07 -0.21979E-06 1574 0.648E-03 0.472E-03
RMM: 6 -0.108193272933E+03 -0.30425E-07 -0.17448E-06 1682 0.485E-03 0.253E-03
RMM: 7 -0.108193272759E+03 0.17420E-06 -0.39084E-07 1608 0.281E-03 0.129E-03
RMM: 8 -0.108193272732E+03 0.26770E-07 -0.99320E-08 1364 0.128E-03 0.535E-04
RMM: 9 -0.108193272732E+03 0.36471E-09 -0.23105E-08 882 0.699E-04
4 F= -.10817479E+03 E0= -.10817370E+03 d E =-.398441E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108191851922E+03 -0.10819E+03 -0.11256E-02 1434 0.492E-01 0.244E-02
RMM: 2 -0.108191846053E+03 0.58692E-05 -0.22590E-04 1439 0.928E-02 0.501E-02
RMM: 3 -0.108191820358E+03 0.25695E-04 -0.34187E-05 1754 0.187E-02 0.171E-02
RMM: 4 -0.108191817767E+03 0.25905E-05 -0.92366E-06 1659 0.133E-02 0.711E-03
RMM: 5 -0.108191818082E+03 -0.31530E-06 -0.20762E-06 1558 0.625E-03 0.372E-03
RMM: 6 -0.108191818284E+03 -0.20201E-06 -0.11341E-06 1599 0.452E-03 0.175E-03
RMM: 7 -0.108191818232E+03 0.52398E-07 -0.22325E-07 1602 0.182E-03 0.877E-04
RMM: 8 -0.108191818241E+03 -0.91304E-08 -0.57454E-08 1121 0.918E-04
5 F= -.10817332E+03 E0= -.10817223E+03 d E =0.147241E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108196704499E+03 -0.10820E+03 -0.11208E-02 1430 0.492E-01 0.172E-02
RMM: 2 -0.108196683606E+03 0.20893E-04 -0.25111E-04 1431 0.117E-01 0.847E-03
RMM: 3 -0.108196685594E+03 -0.19883E-05 -0.25049E-05 1944 0.150E-02 0.946E-03
RMM: 4 -0.108196685168E+03 0.42640E-06 -0.39601E-06 1847 0.649E-03 0.791E-03
RMM: 5 -0.108196684825E+03 0.34235E-06 -0.14886E-06 1686 0.425E-03 0.452E-03
RMM: 6 -0.108196684779E+03 0.46414E-07 -0.10538E-06 1525 0.430E-03 0.242E-03
RMM: 7 -0.108196684658E+03 0.12107E-06 -0.22700E-07 1491 0.237E-03 0.937E-04
RMM: 8 -0.108196684647E+03 0.10406E-07 -0.48137E-08 1033 0.887E-04 0.397E-04
RMM: 9 -0.108196684656E+03 -0.86084E-08 -0.20462E-08 881 0.643E-04
6 F= -.10817817E+03 E0= -.10817709E+03 d E =-.485269E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108191454858E+03 -0.10819E+03 -0.11362E-02 1434 0.490E-01 0.225E-02
RMM: 2 -0.108191441340E+03 0.13518E-04 -0.27795E-04 1433 0.118E-01 0.296E-02
RMM: 3 -0.108191438013E+03 0.33272E-05 -0.32736E-05 1835 0.175E-02 0.230E-02
RMM: 4 -0.108191433068E+03 0.49446E-05 -0.11077E-05 1712 0.131E-02 0.761E-03
RMM: 5 -0.108191432993E+03 0.75676E-07 -0.19958E-06 1633 0.574E-03 0.512E-03
RMM: 6 -0.108191433392E+03 -0.39943E-06 -0.14570E-06 1602 0.442E-03 0.264E-03
RMM: 7 -0.108191433420E+03 -0.28273E-07 -0.32559E-07 1562 0.265E-03 0.115E-03
RMM: 8 -0.108191433404E+03 0.16384E-07 -0.85176E-08 1326 0.132E-03 0.496E-04
RMM: 9 -0.108191433413E+03 -0.85247E-08 -0.18677E-08 862 0.657E-04
7 F= -.10817297E+03 E0= -.10817189E+03 d E =0.520682E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108196322134E+03 -0.10820E+03 -0.10962E-02 1433 0.484E-01 0.187E-02
RMM: 2 -0.108196306173E+03 0.15961E-04 -0.22583E-04 1435 0.106E-01 0.231E-02
RMM: 3 -0.108196304712E+03 0.14612E-05 -0.26766E-05 1850 0.162E-02 0.198E-02
RMM: 4 -0.108196300815E+03 0.38974E-05 -0.81635E-06 1735 0.110E-02 0.672E-03
RMM: 5 -0.108196300542E+03 0.27314E-06 -0.16732E-06 1618 0.540E-03 0.443E-03
RMM: 6 -0.108196300413E+03 0.12837E-06 -0.13041E-06 1583 0.425E-03 0.246E-03
RMM: 7 -0.108196300299E+03 0.11443E-06 -0.30972E-07 1613 0.234E-03 0.100E-03
RMM: 8 -0.108196300298E+03 0.10232E-08 -0.73585E-08 1267 0.119E-03
8 F= -.10817779E+03 E0= -.10817672E+03 d E =-.482533E-02
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193307021E+03 -0.10819E+03 -0.51864E-03 1430 0.326E-01 0.969E-03
RMM: 2 -0.108193296707E+03 0.10315E-04 -0.79315E-05 1447 0.598E-02 0.653E-03
RMM: 3 -0.108193298950E+03 -0.22427E-05 -0.13712E-05 1758 0.114E-02 0.116E-02
RMM: 4 -0.108193297567E+03 0.13822E-05 -0.22613E-06 1708 0.609E-03 0.356E-03
RMM: 5 -0.108193297752E+03 -0.18494E-06 -0.93815E-07 1664 0.348E-03 0.204E-03
RMM: 6 -0.108193297772E+03 -0.19898E-07 -0.42757E-07 1644 0.254E-03 0.127E-03
RMM: 7 -0.108193297762E+03 0.10300E-07 -0.11223E-07 1448 0.127E-03 0.555E-04
RMM: 8 -0.108193297753E+03 0.92332E-08 -0.13894E-08 842 0.606E-04
9 F= -.10817480E+03 E0= -.10817372E+03 d E =0.299232E-02^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^from here E0 becomes a constant
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297751E+03 -0.10819E+03 -0.10044E-08 812 0.551E-04 0.149E-04
RMM: 2 -0.108193297751E+03 -0.27376E-09 -0.64200E-09 808 0.528E-04
10 F= -.10817480E+03 E0= -.10817372E+03 d E =-.889882E-06
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297752E+03 -0.10819E+03 -0.27749E-09 776 0.331E-04 0.153E-04
RMM: 2 -0.108193297756E+03 -0.39581E-08 -0.55407E-09 776 0.277E-04
11 F= -.10817480E+03 E0= -.10817372E+03 d E =-.698824E-06
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 -0.25811E-09 752 0.302E-04 0.436E-05
RMM: 2 -0.108193297750E+03 -0.31196E-09 -0.10886E-09 674 0.164E-04
12 F= -.10817480E+03 E0= -.10817372E+03 d E =0.935171E-06
..............................
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.16168E-61 1 -0.118E-56 0.175E-12
RMM: 2 -0.108193297750E+03 -0.18190E-11 0.14819E-61 1 -0.142E-56
2188 F= -.10817480E+03 E0= -.10817372E+03 d E =-.163709E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.15808E-61 1 -0.991E-57 0.179E-12
RMM: 2 -0.108193297750E+03 -0.36380E-11 0.14832E-61 1 -0.117E-56
2189 F= -.10817480E+03 E0= -.10817372E+03 d E =0.163709E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.15595E-61 1 -0.133E-56 0.228E-12
RMM: 2 -0.108193297750E+03 0.81855E-11 0.13337E-61 1 -0.116E-56
2190 F= -.10817480E+03 E0= -.10817372E+03 d E =-.727596E-11
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.13655E-61 1 -0.112E-56 0.911E-13
RMM: 2 -0.108193297750E+03 -0.10914E-10 0.14228E-61 1 -0.131E-56
2191 F= -.10817480E+03 E0= -.10817372E+03 d E =-.145519E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.15098E-61 1 -0.980E-57 0.133E-12
RMM: 2 -0.108193297750E+03 -0.63665E-11 0.13157E-61 1 -0.116E-56
2192 F= -.10817480E+03 E0= -.10817372E+03 d E =0.163709E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.12871E-61 1 -0.115E-56 0.135E-12
RMM: 2 -0.108193297750E+03 0.63665E-11 0.14677E-61 1 -0.112E-56
2193 F= -.10817480E+03 E0= -.10817372E+03 d E =0.272848E-11
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.14441E-61 1 -0.123E-56 0.165E-12
RMM: 2 -0.108193297750E+03 0.81855E-11 0.14512E-61 1 -0.105E-56
2194 F= -.10817480E+03 E0= -.10817372E+03 d E =-.545697E-11
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.13259E-61 1 -0.129E-56 0.135E-12
RMM: 2 -0.108193297750E+03 -0.18190E-11 0.15707E-61 1 -0.107E-56
2195 F= -.10817480E+03 E0= -.10817372E+03 d E =-.636646E-11
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.13236E-61 1 -0.132E-56 0.265E-12
RMM: 2 -0.108193297750E+03 0.63665E-11 0.15313E-61 1 -0.984E-57
2196 F= -.10817480E+03 E0= -.10817372E+03 d E =0.127329E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.13216E-61 1 -0.121E-56 0.160E-12
RMM: 2 -0.108193297750E+03 -0.13642E-10 0.13672E-61 1 -0.119E-56
2197 F= -.10817480E+03 E0= -.10817372E+03 d E =-.136424E-10
N E dE d eps ncg rms rms(c)
RMM: 1 -0.108193297750E+03 -0.10819E+03 0.14527E-61 1 -0.123E-56 0.177E-12
RMM: 2 -0.108193297750E+03 -0.27285E-11 0.13028E-61 1 -0.114E-56
.......................................