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Lattice Energy Optimization with pGFN-FF
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7
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439
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June 28, 2023
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Gamma point analysis
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3
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221
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June 23, 2023
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Convergence in energies
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1
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159
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June 21, 2023
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Specifying positions
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1
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151
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June 21, 2023
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I get an error largest core shell distance exceeds cut offs. Kindly let me know the issue
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1
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210
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June 5, 2023
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Installing GULP on google colab
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1
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197
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May 31, 2023
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Fitting potential parameters to phonon frequencies
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13
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326
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May 30, 2023
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Interpretation of phonon eigenvectors
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4
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263
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May 29, 2023
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Making pGFN-FF library
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5
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299
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May 29, 2023
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ReaxFF-lg input
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2
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250
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May 29, 2023
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Single point energy of 2d slab
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1
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193
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May 17, 2023
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Cutoffs in pGFN-FF molecular dynamics
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1
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247
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May 14, 2023
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GULP for GPUs
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1
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192
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May 11, 2023
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Dynamical matrix boundary conditions
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1
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220
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May 11, 2023
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Rigid molecules with GULP 6.0
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2
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228
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May 2, 2023
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Dynamical matrices decimal point digits
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3
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207
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April 26, 2023
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Arrhenius Graphic
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0
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199
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April 13, 2023
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Cell length weights
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2
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229
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April 13, 2023
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Coulomb subtraction
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2
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250
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April 12, 2023
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A comparison of periodic and nonperiodic pGFN-FF results
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3
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305
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April 11, 2023
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GULP-formatted CIF
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1
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254
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April 11, 2023
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Ensuring electroneutrality
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1
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198
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April 2, 2023
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Fractional Coordinates for FAU zeolite using SLC potential
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3
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193
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March 31, 2023
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PDOS w/ Imaginary Frequencies
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1
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210
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March 31, 2023
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GFN-FF restart problem
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8
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432
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March 27, 2023
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Some questions about the code of twobody.F90
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1
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193
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March 27, 2023
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Some questions of the code
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1
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235
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March 26, 2023
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Coulomb subtraction error while using connect
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26
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761
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March 22, 2023
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From ab initio forces to GULP forces
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1
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244
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March 22, 2023
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How to use gulp to calculate defect formation energy
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0
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222
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March 20, 2023
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