Last updated -- 17 January 2002

The "SCTB" Tight-Binding Program: Example I

This page shows how to analyze the output of the eval_virial program of the SCTB package. For information on the files needed, see the first Setup page.

This is an example output file from this job: Bad status opening targets.data 2 NRL_TB: Param file magic 'NN00001' NRL_TB: is_nonorthogonal T is_nonmagnetic T param_style 1 NRL_TB: Param file title 'Silicon' NRL_TB: atomic num 14 atomic mass 28.09 N_orb 4 N_elec 4 NRL_TB: 1 1 lambda, ?_s 1.10357 -0.05323 -0.90764 -8.83085 56.56613 NRL_TB: 1 1 ?_p 0.35786 0.30365 7.09223 -77.47855 NRL_TB: 1 1 ?_d_t2g 10.00000 0.00000 0.00000 0.00000 NRL_TB: 1 1 ?_d_eg 10.00000 0.00000 0.00000 0.00000 NRL_TB: 1 1 H_sss 219.56081 -16.21325 -15.50490 1.26440 NRL_TB: 1 1 H_sps 10.12769 -4.40368 0.22668 0.92267 NRL_TB: 1 1 H_pps -22.95903 1.72077 1.41913 1.03137 NRL_TB: 1 1 H_ppp 10.26545 4.67182 -2.21616 1.11135 NRL_TB: 1 1 H_sds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_pds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_pdp 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_dds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_ddp 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_ddd 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_sss 5.15759 0.66001 -0.08154 1.10814 NRL_TB: 1 1 S_sps 8.87365 -16.24077 5.18230 1.24065 NRL_TB: 1 1 S_pps 11.25049 -1.17013 -1.05915 1.13763 NRL_TB: 1 1 S_ppp -692.18423 396.15325 -13.81721 1.57249 NRL_TB: 1 1 S_sds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_pds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_pdp 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_dds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_ddp 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_ddd 0.00000 0.00000 0.00000 1.00000 Parameters in native units : NRL_TB: atomic num 14 atomic mass 28.09 N_orb 4 N_elec 4 NRL_TB: 1 lambda, ?_s 1.10357 -0.05323 -0.90764 -8.83085 56.56613 NRL_TB: 1 ?_p 0.35786 0.30365 7.09223 -77.47855 NRL_TB: 1 ?_d_t2g 10.00000 0.00000 0.00000 0.00000 NRL_TB: 1 ?_d_eg 10.00000 0.00000 0.00000 0.00000 NRL_TB: 1 1 H_sss 219.56081 -16.21325 -15.50490 1.26440 NRL_TB: 1 1 H_sps 10.12769 -4.40368 0.22668 0.92267 NRL_TB: 1 1 H_pps -22.95903 1.72077 1.41913 1.03137 NRL_TB: 1 1 H_ppp 10.26545 4.67182 -2.21616 1.11135 NRL_TB: 1 1 H_sds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_pds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_pdp 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_dds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_ddp 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 H_ddd 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_sss 5.15759 0.66001 -0.08154 1.10814 NRL_TB: 1 1 S_sps 8.87365 -16.24077 5.18230 1.24065 NRL_TB: 1 1 S_pps 11.25049 -1.17013 -1.05915 1.13763 NRL_TB: 1 1 S_ppp -692.18423 396.15325 -13.81721 1.57249 NRL_TB: 1 1 S_sds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_pds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_pdp 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_dds 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_ddp 0.00000 0.00000 0.00000 1.00000 NRL_TB: 1 1 S_ddd 0.00000 0.00000 0.00000 1.00000 Parameters in Angstroms and eV: NRL_TB: atomic num 14 atomic mass 28.09 N_orb 4 N_elec 4 NRL_TB: 1 lambda, ?_s 2.30142 -0.72428 -12.34921 -120.15077 769.62748 NRL_TB: 1 ?_p 4.86897 4.13137 96.49545 -1054.15767 NRL_TB: 1 ?_d_t2g 136.05800 0.00000 0.00000 0.00000 NRL_TB: 1 ?_d_eg 136.05800 0.00000 0.00000 0.00000 NRL_TB: 1 1 H_sss 2987.30052 -416.86275 -753.34003 3.02112 NRL_TB: 1 1 H_sps 137.79529 -113.22413 11.01360 1.60877 NRL_TB: 1 1 H_pps -312.37594 44.24316 68.95164 2.01014 NRL_TB: 1 1 H_ppp 139.66965 120.11842 -107.67690 2.33399 NRL_TB: 1 1 H_sds 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 H_pds 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 H_pdp 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 H_dds 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 H_ddp 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 H_ddd 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 S_sss 9.74643 2.35694 -0.55029 2.32055 NRL_TB: 1 1 S_sps 16.76877 -57.99689 34.97191 2.90870 NRL_TB: 1 1 S_pps 21.26035 -4.17862 -7.14750 2.44568 NRL_TB: 1 1 S_ppp -1308.03915 1414.69006 -93.24327 4.67275 NRL_TB: 1 1 S_sds 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 S_pds 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 S_pdp 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 S_dds 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 S_ddp 0.00000 0.00000 0.00000 1.88973 NRL_TB: 1 1 S_ddd 0.00000 0.00000 0.00000 1.88973 Setting default N_K_BLOCKSIZE to 10 Using self consistency do_interatomic T atomic_num 14 U 2.00000000000000 setting N_K_BLOCKSIZE to 32 force_interface.tbmisc.k_sum: Fermi_T 1.000000000000000E-002 force_interface.tbmisc.k_sum: Fermi_E, do_GTP 0.000000000000000 F force_interface.tbmisc.k_sum: cob 3 3 1 force_interface.tbmisc.k_sum: debug 0 force_interface.tbmisc.k_sum: N_k 32 force_interface.tbmisc.k_sum: 1 -0.437500000000000 -0.437500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 2 -0.437500000000000 -0.312500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 3 -0.437500000000000 -0.187500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 4 -0.437500000000000 -6.250000000000000E-002 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 5 -0.437500000000000 6.250000000000000E-002 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 6 -0.437500000000000 0.187500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 7 -0.437500000000000 0.312500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 8 -0.437500000000000 0.437500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 9 -0.312500000000000 -0.437500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 10 -0.312500000000000 -0.312500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 11 -0.312500000000000 -0.187500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 12 -0.312500000000000 -6.250000000000000E-002 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 13 -0.312500000000000 6.250000000000000E-002 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 14 -0.312500000000000 0.187500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 15 -0.312500000000000 0.312500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 16 -0.312500000000000 0.437500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 17 -0.187500000000000 -0.437500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 18 -0.187500000000000 -0.312500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 19 -0.187500000000000 -0.187500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 20 -0.187500000000000 -6.250000000000000E-002 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 21 -0.187500000000000 6.250000000000000E-002 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 22 -0.187500000000000 0.187500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 23 -0.187500000000000 0.312500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 24 -0.187500000000000 0.437500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 25 -6.250000000000000E-002 -0.437500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 26 -6.250000000000000E-002 -0.312500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 27 -6.250000000000000E-002 -0.187500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 28 -6.250000000000000E-002 -6.250000000000000E-002 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 29 -6.250000000000000E-002 6.250000000000000E-002 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 30 -6.250000000000000E-002 0.187500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 31 -6.250000000000000E-002 0.312500000000000 0.000000000000000 2.00000000000000 force_interface.tbmisc.k_sum: 32 -6.250000000000000E-002 0.437500000000000 0.000000000000000 2.00000000000000 iter 1 residual norm 0.4993821 13.1558588 0.0000000 iter 2 residual norm 0.3021357 -13.9509148 -27.2376928 iter 3 residual norm 0.1280133 -47.6304330 -60.9741134 iter 4 residual norm 0.1568833 -84.9670614 -98.3416088 iter 5 residual norm 0.0036508 -58.1340707 -71.5091648 iter 6 residual norm 0.0013571 -57.4918274 -70.8661754 iter 7 residual norm 0.0006846 -57.6175474 -70.9919019 iter 8 residual norm 0.0001694 -57.7450102 -71.1194817 iter 9 residual norm 0.0000089 -57.7451822 -71.1196544 iter 10 residual norm 0.0000058 -57.7446573 -71.1191292 iter 11 residual norm 0.0000042 -57.7443796 -71.1188517 iter 12 residual norm 0.0000011 -57.7438300 -71.1183018 iter 13 residual norm 0.0000000 -57.7436319 -71.1181035 Energy = 13.3744716358328 +F+ 10 +F+ 2.7150000000 0.0000000000 -2.7150000000 +F+ 0.0000000000 2.7150000000 -2.7150000000 +F+ 0.0000000000 0.0000000000 -271.5000000000 +F+ 0.000000 0.000000 0.000000 -0.237033 -0.237033 -0.183526 14.000000 +F+ 1.357500 1.357500 -4.072500 0.167208 0.167208 0.106724 14.000000 +F+ 0.000000 0.000000 -5.430000 -0.055179 -0.055179 -0.031256 14.000000 +F+ 1.357500 1.357500 -9.502500 0.106621 0.106621 0.090745 14.000000 +F+ 0.000000 0.000000 -10.860000 0.054121 0.054121 0.061888 14.000000 +F+ 1.357500 1.357500 -14.932500 -0.054121 -0.054121 -0.061888 14.000000 +F+ 0.000000 0.000000 -16.290000 -0.106621 -0.106621 -0.090745 14.000000 +F+ 1.357500 1.357500 -20.362500 0.055179 0.055179 0.031256 14.000000 +F+ 0.000000 0.000000 -21.720000 -0.167208 -0.167208 -0.106724 14.000000 +F+ 1.357500 1.357500 -25.792500 0.237033 0.237033 0.183526 14.000000

The output begins with a warning message that the file targets.data wasn't found. This is a good default, since it allows every atom to interact with every other atom (up to the cutoff range of the TB model).
Then the code prints out the input parameters in the the rawest form available, including header information.
The code prints out the input parameters in the original units, in this case bohr and Rydbergs, each line prefaced by NRL_TB:
Next are the input parameters after unit conversion to Anstroms and eV, each line prefaced by NRL_TB:
The code then prints a few lines about internal parameters having to do with k-pt summation
Next is the information about the charge-self-consistency parameters.
Then the code lists the information from the tb.data file, and the k-point mesh.
The calculation begins, and the code outputs information about the iteration to achieve charge-self-consistency. For each iteration, the code prints the iteration number, the magnitude of the residual, the total energy, and the electrostatic contribution to the energy.
Finall the code prints the total energy. This line can be extracted automatically from the output using the Unix utility grep with the line
```
grep Energy output
	
```
The forces are then printed in a format similar to the input positions, with each line prefixed by +F+. This allows you to extract the forces using the Unix command
```
grep '+F+' output | sed 's/+F+//'
	
```
The format is like the input positions, but each line has the atomic position in cartesian coordinates in Angstroms, the forces in eV/Angstrom, and the atomic number of the atom.

You can see that the two surface atoms, the first and the last in the list, experience the largest forces. The two atoms deepest in the slab (numbers five and six), experience almost no force. Try to run the same problem without charge-self-consistency, by simply renaming the tightbind.parms.self_cons file and seeing how the forces change.

Return to the first setup page

Look at other examples

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