Input and Output Files#

As mentioned above, the minimal set of input files required for a FLOSIC calculation includes CLUSTER and FRMORB. Once the code is run, a number of additional files are generated. Some of these, like NRLMOL_INPUT.DAT (described earlier) can be edited to control how subsequent calculations run. The following is a list of important input/output files and a brief description of their contents:

Note

Only the primary input and output files are explained here. For more information about additional files, please contact a FLOSIC team member or post on our GitHub Discussion section!

Input Files#

CLUSTER

This is a simplified input file that can be used in place of the SYMBOL file. You can find a detailed example in our first tutorial.

SYMBOL

The exchange-correlation functional is specified on the first line. Atomic coordinates and bias potentials for each atom are stored for each iteration of an atomic geometry optimization. The last line allows the use of a more extensive default basis set (to use, set EXTRABASIS=1). SYMBOL includes essentially the same information as the CLUSTER file. If the SYMBOL file exists, CLUSTER is not read.

FRMORB

Number of up spin FODs and down spin FODs, followed by the up spin FOD positions, then down spin FOD positions.

RUNS

Control restart of calculation. Calculations can be restarted from Hamiltonian (HAMOLD), wavefunctions (WFOUT), or potential (COUPOT).

Here is an example of a calculation that has finished:

Sample RUNS file#
     0     1            ITBEG, NCALC
     4     4            START: 0=SCR.NUC, 1=HAM, 2=POT, 3=LSF, 4=WFUNC, 5=WFUNC_FRAG
     0                  START HAMILTONIAN IS INTERPOLATED: 0=NO, 1=YES
ISYMGEN

Information about the basis set. (For an in depth description, see chapter 8.)

Output Files#

ATOMSPHNN

Charge and spin-based charge in each inequivalent atom integrated over a sphere of specified radius.

DIPOLE

Contains x, y, z components of dipole moments in the atomic units.

EVALUES

The canonical eigenvalues for the current step in an SCF calculation. If symmetry is used in the calculation, the eigenvalues are sorted by symmetry, and also by spin, if the calculation is spin-polarized. A list of eigenvalues and the occupation of the corresponding orbital is given at the end of the file.

EVALNNN

The eigenvalues, their spin, symmetry representation, degeneracy and occupancy, Fermi energy for each iteration number NNN.

FRCOUT

Total energy, forces on each atom, dipole moment, applied electric field.

fande.out

Iteration, total energy, square root of the sum of the squares of FOD forces, max FOD force.

GEOCNVRG

Convergence criteria, Total energy , largest atomic force, information about atomic geometry optimization. Is written after every complete SCF cycle.

HISTORY

Contains history of the geometry optimization. To see the energy as function of optimization step do ‘grep -i TR HISTORY’ in the directory.

records

This file saves the FRMORB file at each iteration of FOD optimization, followed by the FOD forces on those FODs.

The following example shows (1) the SIC energy of the system, (2) a copy of the FRMORB file, and (3) the forces for each FOD.#
    -665.55432577631734
30 0
-1.0223922528303129 -1.5701827028074304 0.12755169550457657
-3.224938916607663 -2.528339075518182 -0.6577778514721768
-2.4615973689819994 -2.6326784288078793 1.8994620783331835
-1.2103966253365117 -4.097033494371805 0.05998672595529149
-1.9257245177443256 -2.6429339445336337 0.3447506209750009
1.0670608869306804 -0.686591633849823 -0.10525352481878916
-0.5875750882383486 0.6069513399937223 -0.1392707620113387
-0.1860690851998568 -0.5770080411613486 -0.07353543534494261
-0.10376499276178418 -0.4384759261074402 1.190939148070598
3.1017705230861177 0.4202843639474042 1.168214691650782
3.005639101831964 0.1498511056113336 -1.695454549242929
3.08372618991433 -2.284279783458925 -0.02207244128708167
2.4205959553941936 -0.8049554420188141 -0.13951297704027238
2.8984898116051943 2.3522172970009816 -0.4429210976859765
5.29984447798245 1.5390855261874772 -0.45919760711652235
3.686813669523889 1.3750909115775518 -0.3877268805518746
-0.02147129826186244 2.6689448149299904 -0.3328634913888203
1.6111623422964572 3.947858002665977 -0.5330528768399299
1.6111623422964572 3.947858002665977 -0.07693795008604422
2.041191619240561 3.947858002665977 -0.6850911857578919
1.3961477038244052 4.320274280870625 -0.6850911857578919
1.3961477038244052 3.5754417244613292 -0.6850911857578919
1.6268289819962993 4.648739660974712 -2.4951198465282585
1.806740459014061 5.005515541102187 1.251407004397326
-2.2530089351170837 2.275541751058198 -1.1971192058097577
-2.1242921536118535 2.4335056918240383 0.8617787407183476
-1.0212511373294526 1.8857736311126312 -0.21027302981968016
-3.1337365288639365 4.342313498413571 -0.25628616531050386
-3.269452379860045 2.78850197683743 -0.12822770652292362
-4.823484369314228 2.748594132182534 -0.02069757597890796
      -0.000546487255     -0.000647911883      0.001514465215
      -0.000417917596     -0.000180708163     -0.000003901452
      -0.000365482298     -0.000348017305      0.000128932961
      -0.000289601999     -0.000333512603      0.000096008164
      -0.000212362626     -0.000282789707      0.000166100643
       0.000299406769     -0.000043567019      0.003024325831
       0.000177134057      0.000080048122      0.003353493514
       0.000575954186      0.001056817122      0.008086669593
      -0.000601323476     -0.001214822066      0.000502705723
      -0.000206210655     -0.001137958875      0.000605494093
      -0.000469656114     -0.001097062322     -0.000323253759
      -0.000203313056     -0.000651639052      0.000119433170
       0.000551963386      0.000108977157      0.000280814583
       0.002217885728     -0.004177396073      0.000267296077
       0.000404320452     -0.000243885287      0.000121462410
       0.000797321507     -0.002333995540      0.000256653684
      -0.003475494048     -0.002451692415      0.000436187717
      -0.000172127238      0.002423569650      0.000554670567
      -0.000138437251      0.000026971676      0.009596806701
       0.004210389592     -0.001027501103     -0.000960128912
      -0.003762104361      0.006604399978     -0.002632153712
      -0.002597372196     -0.003327727940     -0.000351309880
       0.000248010432     -0.000263522568     -0.000531876725
       0.000248327617     -0.000183241681      0.000685513505
       0.000708647272      0.000342653483     -0.000849475154
       0.000915426675      0.001059985363      0.000481210832
      -0.002470034176     -0.000288724927      0.000565830300
       0.002001224247      0.003029756763     -0.000222335734
       0.001157026198      0.001890207014     -0.000153613551
       0.000409904292      0.004894635402     -0.000495899211
RHOTOT

Total density on a specified grid. Is written in Gaussian cubic format.

RHOSPN

Spin density on a specified grid. Is written in Gaussian cubic format.

SUMMARY

Total energy, electronic charge, kinetic energy and trace of hamiltonian for each iteration.

XMOL.DAT

Geometry in the xyz format. The first column contains atomic numbers. The atomic coordinates are in Angstrom.

XMOL.xyz

Geometry in the xyz format. The first column contains atomic labels. The atomic coordinates are in Angstrom. Use JMOL to visualize this.