Density Functional Theory calculations at the University of Texas al El Paso
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15.09 SIC Code - Energy Testing
Comparison of 15.09 FLO-SIC code against Perfect code. Energies of first and second iterations are compared.
Discrepancy at the first iteration tells you SIC energy calculation is wrong, and discrepancy at the second iteration tells you SIC matrix is calculated wrong.
| DFT Energy Comparison | |||||||
| DFT | 1509 code | perfect | |||||
| System | IT | ETOT | EDFT | Difference | |||
| O2 | 1 | -149.270313466 | -149.270313466 | 0.00E+00 | |||
| 2 | -149.320322245 | -149.320322245 | 0.00E+00 | ||||
| C | 1 | -37.466448632 | -37.466448632 | 0.00E+00 | |||
| 2 | -37.467806082 | -37.467806082 | 0.00E+00 | ||||
| Ne | 1 | -128.229726561 | -128.229726561 | 0.00E+00 | |||
| 2 | -128.229726888 | -128.229726888 | 0.00E+00 | ||||
| Si | 1 | -288.217076863 | -288.217076863 | 0.00E+00 | |||
| 2 | -288.217404963 | -288.217404963 | 0.00E+00 | ||||
| Ar | 1 | -525.939481957 | -525.939481957 | 0.00E+00 | |||
| 2 | -525.93948397 | -525.93948397 | 0.00E+00 | ||||
| Cu | 1 | -1637.778538616 | -1637.778538616 | 0.00E+00 | |||
| 2 | -1637.758717915 | -1637.758717917 | 2.00E-09 | ||||
| Zn | 1 | -1776.561063172 | -1776.561063173 | 1.00E-09 | |||
| 2 | -1776.56106501 | -1776.56106501 | 0.00E+00 | ||||
| As | 1 | -2232.571800009 | -2232.571800009 | 0.00E+00 | |||
| 2 | -2232.572666378 | -2232.572666378 | 0.00E+00 | ||||
| Kr | 1 | -2750.132934998 | -2750.132934998 | 0.00E+00 | |||
| 2 | -2750.132962212 | -2750.132962212 | 0.00E+00 | ||||
| N2 | 1 | -108.666809409 | -108.666809409 | 0.00E+00 | |||
| 2 | -108.691396857 | -108.691396857 | 0.00E+00 | ||||
| SIC Energy Comparison | |||||||
| SIC | 1509 code | perfect+fermocc+newwaveour | |||||
| IT | ETOT | EDFT+SIC | EDFT | EDFT+SIC | difference | ||
| O2 | 1 | -149.270313466 | -150.43551959 | -149.270313466 | -150.435519589 | 0.00E+00 | -1.00E-09 |
| 2 | -149.313961185 | -150.528246116 | -149.313961186 | -150.528246114 | 1.00E-09 | -2.00E-09 | |
| C | 1 | -37.465962808 | -37.938618958 | -37.465962808 | -37.939900385 | 0.00E+00 | 1.28E-03 |
| 2 | -37.462300658 | -37.947549537 | -37.46229779 | -37.949067952 | -2.87E-06 | 1.52E-03 | |
| Ne | 1 | -128.229726561 | -129.267624633 | -128.229726561 | -129.267624631 | 0.00E+00 | -2.00E-09 |
| 2 | -128.212353051 | -129.278524947 | -128.212353052 | -129.278524945 | 1.00E-09 | -2.00E-09 | |
| Si | 1 | -288.215517308 | -289.996877871 | -288.215517308 | -289.997759511 | 0.00E+00 | 8.82E-04 |
| 2 | -288.206194342 | -290.008093002 | -288.206175697 | -290.008691422 | -1.86E-05 | 5.98E-04 | |
| Ar | 1 | -525.939481957 | -528.522213441 | -525.939481957 | -528.522213436 | 0.00E+00 | -5.00E-09 |
| 2 | -525.925261427 | -528.535665809 | -525.925261427 | -528.535665803 | 0.00E+00 | -6.00E-09 | |
| Cu | 1 | -1637.778538616 | -1642.93362471 | -1637.778538616 | -1642.933624715 | 0.00E+00 | 5.00E-09 |
| 2 | -1637.678478171 | -1642.941458513 | -1637.678478168 | -1642.941458518 | -3.00E-09 | 5.00E-09 | |
| Zn | 1 | -1776.561063172 | -1782.054634963 | -1776.561063173 | -1782.054634979 | 1.00E-09 | 1.60E-08 |
| 2 | -1776.466620381 | -1782.064793862 | -1776.466620378 | -1782.064793876 | -3.00E-09 | 1.40E-08 | |
| As | 1 | -2232.571800009 | -2239.071003081 | -2232.571800009 | -2239.071003081 | 0.00E+00 | 0.00E+00 |
| 2 | -2232.527365829 | -2239.090088444 | -2232.52736583 | -2239.090088443 | 1.00E-09 | -1.00E-09 | |
| Kr | 1 | -2750.132934998 | -2757.579879852 | -2750.132934998 | -2757.579879855 | 0.00E+00 | 3.00E-09 |
| 2 | -2750.096332313 | -2757.602179869 | -2750.096332313 | -2757.602179872 | 0.00E+00 | 3.00E-09 | |
| N2 | 1 | -108.666809409 | -109.819197311 | -108.666809409 | -109.819197311 | 0.00E+00 | 0.00E+00 |
| 2 | -108.67679902 | -109.853899069 | -108.67679902 | -109.853899069 | 0.00E+00 | 0.00E+00 | |
| MPI vs Serial | HPC Ifort | ||||||
| 1509 code | MPI np 12 | Serial | |||||
| IT | ETOT | EDFT+SIC | ETOT | EDFT+SIC | difference | ||
| O2 | 1 | -149.270313466 | -150.43551959 | -149.270313466 | -150.43551959 | 0.00E+00 | 0.00E+00 |
| 2 | -149.313961186 | -150.528246116 | -149.313961185 | -150.528246116 | -1.00E-09 | 0.00E+00 | |
| C | 1 | -37.465962808 | -37.939879844 | -37.465962808 | -37.939879844 | 0.00E+00 | 0.00E+00 |
| 2 | -37.46229871 | -37.949044701 | -37.46229871 | -37.949044701 | 0.00E+00 | 0.00E+00 | |
| Ne | 1 | -128.229726561 | -129.267624633 | -128.229726561 | -129.267624633 | 0.00E+00 | 0.00E+00 |
| 2 | -128.212353052 | -129.278524947 | -128.212353051 | -129.278524947 | -1.00E-09 | 0.00E+00 | |
| Si | 1 | -288.215517308 | -289.996464126 | -288.215517308 | -289.996464126 | 0.00E+00 | 0.00E+00 |
| 2 | -288.206181268 | -290.00777049 | -288.206181268 | -290.007770489 | 0.00E+00 | -1.00E-09 | |
| Ar | 1 | -525.939481957 | -528.522213441 | -525.939481957 | -528.522213441 | 0.00E+00 | 0.00E+00 |
| 2 | -525.925261428 | -528.535665809 | -525.925261427 | -528.535665809 | -1.00E-09 | 0.00E+00 | |
| Cu | 1 | -1637.778538616 | -1642.933624709 | -1637.778538616 | -1642.933624709 | 0.00E+00 | 0.00E+00 |
| 2 | -1637.678478203 | -1642.941458525 | -1637.67847817 | -1642.941458513 | -3.30E-08 | -1.20E-08 | |
| Zn | 1 | -1776.561063172 | -1782.054634963 | -1776.561063172 | -1782.054634963 | 0.00E+00 | 0.00E+00 |
| 2 | -1776.466620406 | -1782.064793871 | -1776.466620381 | -1782.064793862 | -2.50E-08 | -9.00E-09 | |
| As | 1 | -2232.571800009 | -2239.071003081 | -2232.571800009 | -2239.071003081 | 0.00E+00 | 0.00E+00 |
| 2 | -2232.527365849 | -2239.090088449 | -2232.527365829 | -2239.090088444 | -2.00E-08 | -5.00E-09 | |
| Kr | 1 | -2750.132934998 | -2757.579879857 | -2750.132934998 | -2757.579879857 | 0.00E+00 | 0.00E+00 |
| 2 | -2750.096332345 | -2757.602179876 | -2750.096332313 | -2757.60217987 | -3.20E-08 | -6.00E-09 | |
| N2 | 1 | -108.666809409 | -109.819197311 | -108.666809409 | -109.819197311 | 0.00E+00 | 0.00E+00 |
| 2 | -108.67679902 | -109.853899069 | -108.67679902 | -109.853899069 | 0.00E+00 | 0.00E+00 | |
| MPI vs Serial | HPC gfortran | ||||||
| 1509 code | MPI np 8 | ||||||
| IT | ETOT | EDFT+SIC | ETOT | EDFT+SIC | difference | ||
| O2 | 1 | -149.270313466 | -150.43551959 | -149.270313466 | -150.435519589 | 0.00E+00 | -1.00E-09 |
| 2 | -149.313961186 | -150.528246116 | -149.313961186 | -150.528246114 | 0.00E+00 | -2.00E-09 | |
| C | 1 | -37.465962808 | -37.939791134 | -37.465962808 | -37.938618958 | 0.00E+00 | -1.17E-03 |
| 2 | -37.462297359 | -37.948949253 | -37.462300658 | -37.947549537 | 3.30E-06 | -1.40E-03 | |
| Ne | 1 | -128.229726561 | -129.267624633 | -128.229726561 | -129.267624633 | 0.00E+00 | 0.00E+00 |
| 2 | -128.212353052 | -129.278524947 | -128.212353051 | -129.278524947 | -1.00E-09 | 0.00E+00 | |
| Si | 1 | -288.215517308 | -289.996605824 | -288.215517308 | -289.996877871 | 0.00E+00 | 2.72E-04 |
| 2 | -288.206185843 | -290.007884028 | -288.206194342 | -290.008093002 | 8.50E-06 | 2.09E-04 | |
| Ar | 1 | -525.939481957 | -528.522213441 | -525.939481957 | -528.522213441 | 0.00E+00 | 0.00E+00 |
| 2 | -525.925261428 | -528.535665809 | -525.925261427 | -528.535665809 | -1.00E-09 | 0.00E+00 | |
| Cu | 1 | -1637.778538613 | -1642.933624709 | -1637.778538616 | -1642.93362471 | 3.00E-09 | 1.00E-09 |
| 2 | -1637.678478201 | -1642.941458527 | -1637.678478171 | -1642.941458513 | -3.00E-08 | -1.40E-08 | |
| Zn | 1 | -1776.561063172 | -1782.054634963 | -1776.561063172 | -1782.054634963 | 0.00E+00 | 0.00E+00 |
| 2 | -1776.466620406 | -1782.064793871 | -1776.466620381 | -1782.064793862 | -2.50E-08 | -9.00E-09 | |
| As | 1 | -2232.571800003 | -2239.071003076 | -2232.571800009 | -2239.071003081 | 6.00E-09 | 5.00E-09 |
| 2 | -2232.527365843 | -2239.090088443 | -2232.527365829 | -2239.090088444 | -1.40E-08 | 1.00E-09 | |
| Kr | 1 | -2750.132934998 | -2757.579879852 | -2750.132934998 | -2757.579879852 | 0.00E+00 | 0.00E+00 |
| 2 | -2750.096332345 | -2757.602179876 | -2750.096332313 | -2757.602179869 | -3.20E-08 | -7.00E-09 | |
| N2 | 1 | -108.666809409 | -109.819197311 | -108.666809409 | -109.819197311 | 0.00E+00 | 0.00E+00 |
| 2 | -108.67679902 | -109.853899069 | -108.67679902 | -109.853899069 | 0.00E+00 | 0.00E+00 |
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