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Content of this lesson

Splined Saddle method: two examples

Introduction:

The purpose of this lesson is to get familiar with running the splsad executable which is based on the paper:
S.A. Ghasemi and S. Goedecker, J. Chem. Phys. 135, 014108 (2011).

The Input-Output Files

INPUT FILES:


OUTPUT FILES:

Overview of input.splsad



For an example look into: input.splsad file.

Useful keywords to grep from the standard output files:

The output of BigDFT is divided into four parts:

Example I: Mg5

visualisation of the real space mesh

This is a very simple example in which the Nitrogen atom moves from one side of the H3 plane to another. We use the hybrid approach in order to reduce significantly the computational cost.

runstat new
approach SD
alphax 20.d0
fmaxtol 3.d-3
np 3
maxforcecall 350
vdtol 1.d-1
ns2 0
htol 2.d-2
hybrid yes
npneb 2
fmaxtolneb 3.d-2




Greping for SPINFO prints the splsad parameters:

SPINFO: runstat new
SPINFO: hybrid yes
SPINFO: fmaxtolneb   3.000000000000000E-002
SPINFO: approach SD        
SPINFO: alphax    20.0000000000000     
SPINFO: fmaxtol   3.000000000000000E-003
SPINFO: maxforcecall          350
SPINFO: dt   3.000000000000000E-002
SPINFO: np            3
SPINFO: npneb            2
SPINFO: ns2            0
SPINFO: vdtol   0.100000000000000     
SPINFO: htol   2.000000000000000E-002
SPINFO: typintpol cubic
SPINFO: doneb yes
SPINFO: docineb no
SPINFO: pickbestanchorpoints yes

Greping for MIN:

BFGSMIN      0  3.857402446444604E-01  0.000E+00 3.85740E-01 2.22111E-01  1.0000E+00
BFGSMIN      1  1.384956470119129E-01 -2.472E-01 1.38496E-01 8.11970E-02  1.0000E+00
BFGSMIN      2  1.310469909916346E-01 -7.449E-03 1.31047E-01 7.78390E-02  1.0000E+00
BFGSMIN      3  1.228428413736213E-01 -8.204E-03 1.22843E-01 7.43843E-02  1.0000E+00
BFGSMIN      4  1.087765815718121E-01 -1.407E-02 1.08777E-01 6.82878E-02  1.0000E+00
BFGSMIN      5  9.022088864933113E-02 -1.856E-02 9.02209E-02 5.83822E-02  1.0000E+00
BFGSMIN      6  7.621142124612373E-02 -1.401E-02 7.62114E-02 5.04867E-02  1.0000E+00
BFGSMIN      7  5.645190533935150E-02 -1.976E-02 5.64519E-02 3.91367E-02  1.0000E+00
BFGSMIN      8  3.912424367801893E-02 -1.733E-02 3.91242E-02 2.79393E-02  1.0000E+00
SDMIN        0 -0.422320882499190E+01  0.000E+00 0.36062E-01 0.18897E-01  0.0000E+00    0 T
SDMIN        1 -0.424197565216211E+01 -0.188E-01 0.14482E-01 0.86825E-02  0.1200E+01    0 T
SDMIN        2 -0.424631768381917E+01 -0.434E-02 0.12010E-01 0.56404E-02  0.1440E+01    1 T
SDMIN        3 -0.424988994410066E+01 -0.357E-02 0.77852E-02 0.37590E-02  0.1728E+01    0 T
SDMIN        4 -0.425189798254422E+01 -0.201E-02 0.47960E-02 0.25797E-02  0.2074E+01    1 T
SDMIN        5 -0.425272976476051E+01 -0.832E-03 0.25450E-02 0.11030E-02  0.2488E+01    2 T
SP-TIMINGS:     8   40   15    4.14138E+01    7.39875E+00    5.59740E+00

Greping for fort51:

fort51     0    0    4  -4.186037630120483E+00   3.662639E-05  4.35926E-02 -4.2579E-03  1.0000E+02  5.4714E+00  4.9751E-01
fort51     1    0    4  -4.205403669417376E+00   4.793565E-04  1.53984E-02 -1.3762E-03  1.0000E+02  6.1872E+00  5.3417E-01
fort51     2    0    4  -4.209619371536529E+00   9.257536E-05  1.35596E-02 -3.0485E-03  1.0000E+02  5.1688E+00  4.3711E-01
fort51     3    0    4  -4.214064267726933E+00  -2.343064E-04  1.19476E-02  2.7697E-04  1.0000E+02  6.1057E+00  5.0687E-01
fort51     3    1    4  -4.214124066312714E+00  -2.548101E-04  1.19451E-02  3.6230E-04  2.0000E+02  6.1291E+00  5.0882E-01
fort51     3    2    4  -4.214036060339280E+00  -2.498448E-04  1.19650E-02  2.5499E-04  2.0000E+02  6.1791E+00  5.1297E-01
fort51     3    3    4  -4.213877160160393E+00  -1.829750E-04  1.20055E-02  4.6183E-05  2.0000E+02  6.2290E+00  5.1712E-01
fort51     3    4    4  -4.213872028385962E+00  -1.596375E-04  1.20006E-02  4.5132E-05  2.0000E+02  6.2656E+00  5.2016E-01
fort51     3    5    4  -4.213776009036505E+00  -1.572581E-04  1.20162E-02 -8.7289E-05  2.0000E+02  6.2976E+00  5.2281E-01
fort51     4    0    4  -4.215091033633595E+00   1.898290E-04  9.56677E-03 -4.7131E-04  1.0000E+02  6.5595E+00  5.3552E-01
fort51     5    0    4  -4.215877232996801E+00   1.214433E-04  8.77141E-03 -6.6581E-04  1.0000E+02  6.1362E+00  4.9424E-01

Greping for fort52:

SP    22    0   4.757115354252861E-02   3.406801760906211E-02 fort52         0.96630        0.96627
SP    26    1   1.842315395506353E-02   1.213072677909590E-02 fort52         0.45563        0.45560
SP    30    2   1.421250607161663E-02   7.621217945173115E-03 fort52         0.33748        0.33745
SP    39    3   9.885412123642032E-03   5.485024948392904E-03 fort52         0.24027        0.24024
SP    43    4   6.031625086261411E-03   3.526072680680818E-03 fort52         0.18563        0.18560
SP    47    5   3.374052409515318E-03   2.003757072556594E-03 fort52         0.16300        0.16297

Example II: Li6

visualisation of the real space mesh

This is a tricky system since in the linear synchronous transit two atoms collide which makes the ab initio calculations fail. Therefore, we provide the file anchorposinp.xyz manually and consider the run as restart.

Greping for SPINFO:

runstat restart
approach BFGS
alphax 30.d0
fmaxtol 1.d-3
np 3
maxforcecall 350
vdtol 1.d-1
ns2 2
htol 2.d-2
hybrid yes
fmaxtolneb 3.d-2
doneb yes





Greping for SPINFO:

SPINFO: runstat restart
SPINFO: hybrid yes
SPINFO: fmaxtolneb   3.000000000000000E-002
SPINFO: approach BFGS      
SPINFO: alphax    30.0000000000000     
SPINFO: fmaxtol   1.000000000000000E-003
SPINFO: maxforcecall          350
SPINFO: dt   3.000000000000000E-002
SPINFO: np            3
SPINFO: npneb            3
SPINFO: ns2            2
SPINFO: vdtol   0.100000000000000     
SPINFO: htol   2.000000000000000E-002
SPINFO: typintpol cubic
SPINFO: doneb yes
SPINFO: docineb no
SPINFO: pickbestanchorpoints no

Greping for MIN:

BFGSMIN      0  2.658290296146267E-01  0.000E+00 1.88272E-01 7.68635E-02  1.0000E+00
BFGSMIN      1  1.901705069187815E-01 -7.566E-02 1.34782E-01 5.29611E-02  1.0000E+00
BFGSMIN      2  1.826133031000365E-01 -7.557E-03 1.29572E-01 5.23946E-02  1.0000E+00
BFGSMIN      3  1.752083968036609E-01 -7.405E-03 1.24503E-01 5.18801E-02  1.0000E+00
BFGSMIN      4  1.549930909226629E-01 -2.022E-02 1.10910E-01 5.14660E-02  1.0000E+00
BFGSMIN      5  1.351403380734329E-01 -1.985E-02 9.75939E-02 4.95805E-02  1.0000E+00
BFGSMIN      6  1.185494325538177E-01 -1.659E-02 8.60610E-02 4.62679E-02  1.0000E+00
BFGSMIN      7  6.985443361654739E-02 -4.869E-02 5.00733E-02 2.51274E-02  1.0000E+00
BFGSMIN      0 -1.354720673105489E+00  0.000E+00 3.63778E-02 1.69486E-02  1.0000E+00
BFGSMIN      1 -1.358829920354335E+00 -4.109E-03 3.25619E-02 1.43177E-02  1.0000E+00
BFGSMIN      2 -1.359571567471042E+00 -7.416E-04 3.19379E-02 1.38096E-02  1.0000E+00
BFGSMIN      3 -1.360362929149532E+00 -7.914E-04 3.12755E-02 1.35413E-02  1.0000E+00
BFGSMIN      4 -1.363625337585838E+00 -3.262E-03 2.87251E-02 1.20356E-02  1.0000E+00
BFGSMIN      5 -1.366804729734642E+00 -3.179E-03 2.63849E-02 1.10090E-02  1.0000E+00
BFGSMIN      6 -1.369789028155951E+00 -2.984E-03 2.41585E-02 9.94199E-03  1.0000E+00
BFGSMIN      7 -1.376378900374655E+00 -6.590E-03 1.94258E-02 7.98840E-03  1.0000E+00
BFGSMIN      8 -1.381902943657167E+00 -5.524E-03 1.52736E-02 5.95757E-03  1.0000E+00
BFGSMIN      9 -1.386447948555821E+00 -4.545E-03 1.16171E-02 4.72462E-03  1.0000E+00
BFGSMIN     10 -1.389898212818101E+00 -3.450E-03 8.47860E-03 3.70352E-03  1.0000E+00
BFGSMIN     11 -1.391872031076600E+00 -1.974E-03 9.02691E-03 3.97574E-03  1.0000E+00
BFGSMIN     12 -1.393213036819617E+00 -1.341E-03 7.60833E-03 3.91178E-03  1.0000E+00
BFGSMIN     13 -1.394478994028227E+00 -1.266E-03 5.78559E-03 3.54460E-03  1.0000E+00
BFGSMIN     14 -1.394604358192615E+00 -1.254E-04 3.66294E-03 1.65658E-03  1.0000E+00
BFGSMIN     15 -1.394955265367910E+00 -3.509E-04 3.00612E-03 1.43641E-03  1.0000E+00
BFGSMIN     16 -1.395203265832667E+00 -2.480E-04 2.94541E-03 1.50025E-03  1.0000E+00
BFGSMIN     17 -1.395260746653488E+00 -5.748E-05 2.76486E-03 1.41587E-03  1.0000E+00
BFGSMIN     18 -1.395178573447133E+00  8.217E-05 2.16733E-03 7.87022E-04  1.0000E+00
SP-TIMINGS:    21  126   42    5.09657E+01    8.69040E+00    5.86460E+00

Greping for fort51:

fort51     0    0    7  -1.349325224899804E+00   1.059722E-03  4.49622E-02 -1.3382E-02  3.7365E+01  5.9589E+00  5.5193E-01
fort51     1    0    6  -1.353430604720599E+00   7.429175E-04  4.03056E-02 -1.3106E-02  3.8150E+01  5.9308E+00  5.4438E-01
fort51     2    0    5  -1.354172421357464E+00   5.568802E-04  3.94531E-02 -1.2663E-02  3.9486E+01  5.9212E+00  5.4251E-01
fort51     3    0    6  -1.354954537759627E+00   6.754601E-04  3.87121E-02 -1.2479E-02  4.0066E+01  5.9329E+00  5.4247E-01
fort51     4    0    6  -1.358211401894834E+00   5.459173E-04  3.55530E-02 -1.1324E-02  4.4154E+01  5.9322E+00  5.3796E-01
fort51     5    0    6  -1.361369220519085E+00   5.720272E-04  3.26756E-02 -1.0190E-02  4.9065E+01  5.9806E+00  5.3705E-01
fort51     6    0    6  -1.364334459279385E+00   5.487001E-04  2.98985E-02 -8.8790E-03  5.6313E+01  6.0230E+00  5.3535E-01
fort51     7    0    6  -1.370783574853893E+00   5.506419E-04  2.40312E-02 -6.8429E-03  7.3069E+01  6.1770E+00  5.3453E-01
fort51     8    0    6  -1.376310137892820E+00   3.807269E-04  1.87057E-02 -4.6373E-03  1.0000E+02  6.3064E+00  5.3014E-01
fort51     9    0    6  -1.380851509027939E+00   1.379105E-04  1.38639E-02 -2.3133E-03  1.0000E+02  6.4178E+00  5.2292E-01
fort51    10    0    6  -1.384378946396093E+00   2.846158E-05  9.80852E-03 -3.9474E-04  1.0000E+02  6.5099E+00  5.1385E-01
fort51    11    0    6  -1.386027480367171E+00  -2.562233E-04  9.76806E-03 -7.5386E-04  1.0000E+02  4.2155E+00  3.2342E-01
fort51    12    0    6  -1.387427812537331E+00  -2.736263E-04  8.54286E-03 -6.3564E-04  1.0000E+02  4.2829E+00  3.2353E-01
fort51    13    0    6  -1.388727699392891E+00  -3.168835E-04  6.91781E-03 -5.6796E-04  1.0000E+02  4.4136E+00  3.2760E-01
fort51    14    0    5  -1.389114105745670E+00   1.168217E-04  3.97928E-03 -4.2634E-04  1.0000E+02  7.6629E+00  5.6206E-01
fort51    15    0    6  -1.389446738027391E+00   3.067774E-04  3.27604E-03 -7.0741E-04  1.0000E+02  8.0194E+00  5.7939E-01
fort51    16    0    6  -1.389482429249552E+00  -3.613402E-04  4.41419E-03 -6.1808E-04  1.0000E+02  4.8586E+00  3.4781E-01
fort51    17    0    6  -1.389542886892510E+00  -3.767532E-04  4.24607E-03 -5.9897E-04  1.0000E+02  4.8298E+00  3.4600E-01
fort51    18    0    6  -1.389772886701583E+00   5.236147E-04  2.67091E-03 -2.9684E-04  1.0000E+02  8.1815E+00  5.8836E-01
fort51    18    1    6  -1.389742557477353E+00   5.119415E-04  2.61011E-03 -3.7299E-04  2.0000E+02  8.1315E+00  5.8476E-01
fort51    18    2    6  -1.389788596645344E+00   4.952957E-04  2.55558E-03 -1.2983E-04  2.0000E+02  8.0815E+00  5.8117E-01
fort51    18    3    6  -1.389761492823693E+00   4.698196E-04  2.51302E-03 -1.9222E-04  2.0000E+02  8.0315E+00  5.7757E-01
fort51    18    4    6  -1.389743831012979E+00   4.426949E-04  2.47638E-03 -2.2599E-04  2.0000E+02  7.9815E+00  5.7398E-01
fort51    18    5    6  -1.389731164777037E+00   4.151490E-04  2.44509E-03 -2.4345E-04  2.0000E+02  7.9315E+00  5.7038E-01
fort51    18    6    6  -1.389696857462997E+00   3.874437E-04  2.42063E-03 -7.2383E-04  2.0000E+02  7.8815E+00  5.6679E-01
fort51    18    7    6  -1.389713364562108E+00   3.549326E-04  2.39789E-03  2.2539E-04  2.0000E+02  7.8315E+00  5.6319E-01
fort51    18    8    6  -1.389726365143919E+00   3.220476E-04  2.38637E-03  1.9382E-04  2.0000E+02  7.7815E+00  5.5960E-01
fort51    18    9    6  -1.389746278122353E+00   2.898396E-04  2.37622E-03  2.3707E-04  2.0000E+02  7.7315E+00  5.5600E-01
fort51    18   10    6  -1.389708378826690E+00   2.558396E-04  2.37223E-03 -6.4340E-05  2.0000E+02  7.6815E+00  5.5240E-01
fort51    18   11    6  -1.389670484314958E+00   2.227677E-04  2.36285E-03 -2.5646E-04  2.0000E+02  7.6315E+00  5.4881E-01

Greping for fort52:

SP    27    0   4.582739728652108E-02   2.211695178525666E-02 fort52         1.42937        1.42937
SP    33    1   4.118141822842685E-02   1.906098140079709E-02 fort52         1.31755        1.31755
SP    39    2   4.032768960411765E-02   1.842921252071412E-02 fort52         1.29737        1.29737
SP    45    3   3.958755501807201E-02   1.813047464298359E-02 fort52         1.27584        1.27584
SP    51    4   3.642295876055287E-02   1.631228556027465E-02 fort52         1.18706        1.18706
SP    57    5   3.353889980745835E-02   1.501096407908051E-02 fort52         1.10055        1.10055
SP    63    6   3.075331976323187E-02   1.366601352132298E-02 fort52         1.01934        1.01934
SP    69    7   2.485565784166293E-02   1.111230727845575E-02 fort52         0.84002        0.84002
SP    75    8   1.948102525467053E-02   8.470133890077683E-03 fort52         0.68970        0.68970
SP    81    9   1.456443524534309E-02   6.100816835265441E-03 fort52         0.56603        0.56603
SP    87   10   1.034883225884659E-02   4.496290482181775E-03 fort52         0.47214        0.47214
SP    93   11   8.899636348450568E-03   3.948363360681770E-03 fort52         0.41843        0.41843
SP    99   12   7.517797390829734E-03   3.908929257556252E-03 fort52         0.38194        0.38194
SP   105   13   5.735201330212355E-03   3.545492527160656E-03 fort52         0.34749        0.34749
SP   111   14   4.626062469243877E-03   2.151723427328924E-03 fort52         0.34408        0.34408
SP   117   15   3.829185491328242E-03   1.876452919022026E-03 fort52         0.33453        0.33453
SP   123   16   3.046040944581332E-03   1.528556333746436E-03 fort52         0.32778        0.32778
SP   129   17   2.870283127641142E-03   1.449471721290002E-03 fort52         0.32622        0.32622
SP   146   18   2.871620541945113E-03   1.399718124331447E-03 fort52         0.32845        0.32845