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CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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NAN values in the weights.XXX.data file when NNP training #164

Open zhenming-xu opened 2 years ago

zhenming-xu commented 2 years ago

Hello! Recently, I encountered a problem of some NAN values in the first column of the weights.XXX.data file when NNP training.

I have tried the default recommended settings for the symmetry function and the error exists.

Please help me to check it!

Thanks very much!

Here is the errors (NAN values) in the weights.XXX.data file

           NAN a         1     0     1     1     1
           NAN a         2     0     1     1     2
           NAN a         3     0     1     1     3
           NAN a         4     0     1     1     4
           NAN a         5     0     2     1     1
           NAN a         6     0     2     1     2
           NAN a         7     0     2     1     3
           NAN a         8     0     2     1     4
           NAN a         9     0     3     1     1
           NAN a        10     0     3     1     2
           NAN a        11     0     3     1     3
           NAN a        12     0     3     1     4
           NAN a        13     0     4     1     1
           NAN a        14     0     4     1     2
           NAN a        15     0     4     1     3
           NAN a        16     0     4     1     4
           NAN a        17     0     5     1     1
           NAN a        18     0     5     1     2
           NAN a        19     0     5     1     3
           NAN a        20     0     5     1     4

### Here is my training paramaters: ########################################################################## number_of_elements 4 elements Li Ge P S atom_energy Li 0 atom_energy Ge 0 atom_energy P 0 atom_energy S 0 cutoff_type 6 scale_symmetry_functions scale_min_short 0.0 scale_max_short 1.0 global_hidden_layers_short 4 global_nodes_short 4 8 8 4 global_activation_short t t t t l epochs 5 updater_type 1 parallel_mode 0 jacobian_mode 1 update_strategy 1 selection_mode 2 task_batch_size_energy 1 task_batch_size_force 1 random_seed 123456 test_fraction 1e-06 force_weight 10.0 short_energy_fraction 1.0 short_force_fraction 0.02315 short_energy_error_threshold 0.0 short_force_error_threshold 1.0 rmse_threshold_trials 3 weights_min -1.0 weights_max 1 write_trainpoints 1 write_trainforces 1 write_weights_epoch 1 write_neuronstats 1 kalman_type 0 kalman_epsilon 0.01 kalman_q0 0.01 kalman_qtau 2.302 kalman_qmin 1e-06 kalman_eta 0.01 kalman_etatau 2.302 kalman_etamax 1.0 use_short_forces symfunction_short Li 2 Li 2.0000000 1.5117809 5.9526373 symfunction_short Li 2 Li 2.0000000 2.2676713 5.9526373 symfunction_short Li 2 Li 2.0000000 3.0235618 5.9526373 symfunction_short Li 2 Li 2.0000000 3.7794522 5.9526373 symfunction_short Li 2 Li 2.0000000 4.5353427 5.9526373 symfunction_short Li 2 Li 2.0000000 5.2912331 5.9526373 symfunction_short Li 2 Li 2.0000000 6.0471236 5.9526373 symfunction_short Li 2 Ge 2.0000000 1.5117809 5.9526373 symfunction_short Li 2 Ge 2.0000000 2.2676713 5.9526373 symfunction_short Li 2 Ge 2.0000000 3.0235618 5.9526373 symfunction_short Li 2 Ge 2.0000000 3.7794522 5.9526373 symfunction_short Li 2 Ge 2.0000000 4.5353427 5.9526373 symfunction_short Li 2 Ge 2.0000000 5.2912331 5.9526373 symfunction_short Li 2 Ge 2.0000000 6.0471236 5.9526373 symfunction_short Li 2 P 2.0000000 1.5117809 5.9526373 symfunction_short Li 2 P 2.0000000 2.2676713 5.9526373 symfunction_short Li 2 P 2.0000000 3.0235618 5.9526373 symfunction_short Li 2 P 2.0000000 3.7794522 5.9526373 symfunction_short Li 2 P 2.0000000 4.5353427 5.9526373 symfunction_short Li 2 P 2.0000000 5.2912331 5.9526373 symfunction_short Li 2 P 2.0000000 6.0471236 5.9526373 symfunction_short Li 2 S 2.0000000 1.5117809 5.9526373 symfunction_short Li 2 S 2.0000000 2.2676713 5.9526373 symfunction_short Li 2 S 2.0000000 3.0235618 5.9526373 symfunction_short Li 2 S 2.0000000 3.7794522 5.9526373 symfunction_short Li 2 S 2.0000000 4.5353427 5.9526373 symfunction_short Li 2 S 2.0000000 5.2912331 5.9526373 symfunction_short Li 2 S 2.0000000 6.0471236 5.9526373 symfunction_short Ge 2 Li 2.0000000 1.5117809 5.9526373 symfunction_short Ge 2 Li 2.0000000 2.2676713 5.9526373 symfunction_short Ge 2 Li 2.0000000 3.0235618 5.9526373 symfunction_short Ge 2 Li 2.0000000 3.7794522 5.9526373 symfunction_short Ge 2 Li 2.0000000 4.5353427 5.9526373 symfunction_short Ge 2 Li 2.0000000 5.2912331 5.9526373 symfunction_short Ge 2 Li 2.0000000 6.0471236 5.9526373 symfunction_short Ge 2 Ge 2.0000000 1.5117809 5.9526373 symfunction_short Ge 2 Ge 2.0000000 2.2676713 5.9526373 symfunction_short Ge 2 Ge 2.0000000 3.0235618 5.9526373 symfunction_short Ge 2 Ge 2.0000000 3.7794522 5.9526373 symfunction_short Ge 2 Ge 2.0000000 4.5353427 5.9526373 symfunction_short Ge 2 Ge 2.0000000 5.2912331 5.9526373 symfunction_short Ge 2 Ge 2.0000000 6.0471236 5.9526373 symfunction_short Ge 2 P 2.0000000 1.5117809 5.9526373 symfunction_short Ge 2 P 2.0000000 2.2676713 5.9526373 symfunction_short Ge 2 P 2.0000000 3.0235618 5.9526373 symfunction_short Ge 2 P 2.0000000 3.7794522 5.9526373 symfunction_short Ge 2 P 2.0000000 4.5353427 5.9526373 symfunction_short Ge 2 P 2.0000000 5.2912331 5.9526373 symfunction_short Ge 2 P 2.0000000 6.0471236 5.9526373 symfunction_short Ge 2 S 2.0000000 1.5117809 5.9526373 symfunction_short Ge 2 S 2.0000000 2.2676713 5.9526373 symfunction_short Ge 2 S 2.0000000 3.0235618 5.9526373 symfunction_short Ge 2 S 2.0000000 3.7794522 5.9526373 symfunction_short Ge 2 S 2.0000000 4.5353427 5.9526373 symfunction_short Ge 2 S 2.0000000 5.2912331 5.9526373 symfunction_short Ge 2 S 2.0000000 6.0471236 5.9526373 symfunction_short P 2 Li 2.0000000 1.5117809 5.9526373 symfunction_short P 2 Li 2.0000000 2.2676713 5.9526373 symfunction_short P 2 Li 2.0000000 3.0235618 5.9526373 symfunction_short P 2 Li 2.0000000 3.7794522 5.9526373 symfunction_short P 2 Li 2.0000000 4.5353427 5.9526373 symfunction_short P 2 Li 2.0000000 5.2912331 5.9526373 symfunction_short P 2 Li 2.0000000 6.0471236 5.9526373 symfunction_short P 2 Ge 2.0000000 1.5117809 5.9526373 symfunction_short P 2 Ge 2.0000000 2.2676713 5.9526373 symfunction_short P 2 Ge 2.0000000 3.0235618 5.9526373 symfunction_short P 2 Ge 2.0000000 3.7794522 5.9526373 symfunction_short P 2 Ge 2.0000000 4.5353427 5.9526373 symfunction_short P 2 Ge 2.0000000 5.2912331 5.9526373 symfunction_short P 2 Ge 2.0000000 6.0471236 5.9526373 symfunction_short P 2 P 2.0000000 1.5117809 5.9526373 symfunction_short P 2 P 2.0000000 2.2676713 5.9526373 symfunction_short P 2 P 2.0000000 3.0235618 5.9526373 symfunction_short P 2 P 2.0000000 3.7794522 5.9526373 symfunction_short P 2 P 2.0000000 4.5353427 5.9526373 symfunction_short P 2 P 2.0000000 5.2912331 5.9526373 symfunction_short P 2 P 2.0000000 6.0471236 5.9526373 symfunction_short P 2 S 2.0000000 1.5117809 5.9526373 symfunction_short P 2 S 2.0000000 2.2676713 5.9526373 symfunction_short P 2 S 2.0000000 3.0235618 5.9526373 symfunction_short P 2 S 2.0000000 3.7794522 5.9526373 symfunction_short P 2 S 2.0000000 4.5353427 5.9526373 symfunction_short P 2 S 2.0000000 5.2912331 5.9526373 symfunction_short P 2 S 2.0000000 6.0471236 5.9526373 symfunction_short S 2 Li 2.0000000 1.5117809 5.9526373 symfunction_short S 2 Li 2.0000000 2.2676713 5.9526373 symfunction_short S 2 Li 2.0000000 3.0235618 5.9526373 symfunction_short S 2 Li 2.0000000 3.7794522 5.9526373 symfunction_short S 2 Li 2.0000000 4.5353427 5.9526373 symfunction_short S 2 Li 2.0000000 5.2912331 5.9526373 symfunction_short S 2 Li 2.0000000 6.0471236 5.9526373 symfunction_short S 2 Ge 2.0000000 1.5117809 5.9526373 symfunction_short S 2 Ge 2.0000000 2.2676713 5.9526373 symfunction_short S 2 Ge 2.0000000 3.0235618 5.9526373 symfunction_short S 2 Ge 2.0000000 3.7794522 5.9526373 symfunction_short S 2 Ge 2.0000000 4.5353427 5.9526373 symfunction_short S 2 Ge 2.0000000 5.2912331 5.9526373 symfunction_short S 2 Ge 2.0000000 6.0471236 5.9526373 symfunction_short S 2 P 2.0000000 1.5117809 5.9526373 symfunction_short S 2 P 2.0000000 2.2676713 5.9526373 symfunction_short S 2 P 2.0000000 3.0235618 5.9526373 symfunction_short S 2 P 2.0000000 3.7794522 5.9526373 symfunction_short S 2 P 2.0000000 4.5353427 5.9526373 symfunction_short S 2 P 2.0000000 5.2912331 5.9526373 symfunction_short S 2 P 2.0000000 6.0471236 5.9526373 symfunction_short S 2 S 2.0000000 1.5117809 5.9526373 symfunction_short S 2 S 2.0000000 2.2676713 5.9526373 symfunction_short S 2 S 2.0000000 3.0235618 5.9526373 symfunction_short S 2 S 2.0000000 3.7794522 5.9526373 symfunction_short S 2 S 2.0000000 4.5353427 5.9526373 symfunction_short S 2 S 2.0000000 5.2912331 5.9526373 symfunction_short S 2 S 2.0000000 6.0471236 5.9526373 symfunction_short Li 3 Li Li 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 Li Li 0.0222000 1 6.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 Li Ge 0.0222000 1 6.0000000 5.9526373 symfunction_short Li 3 Li P 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li P 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li P 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 Li P 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 Li P 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li P 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li P 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 Li P 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 Li P 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li P 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li P 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 Li P 0.0222000 1 6.0000000 5.9526373 symfunction_short Li 3 Li S 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li S 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li S 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 Li S 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 Li S 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li S 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li S 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 Li S 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 Li S 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 Li S 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 Li S 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 Li S 0.0222000 1 6.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 Ge Ge 0.0222000 1 6.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 Ge P 0.0222000 1 6.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 Ge S 0.0222000 1 6.0000000 5.9526373 symfunction_short Li 3 P P 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 P P 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 P P 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 P P 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 P P 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 P P 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 P P 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 P P 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 P P 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 P P 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 P P 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 P P 0.0222000 1 6.0000000 5.9526373 symfunction_short Li 3 P S 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 P S 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 P S 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 P S 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 P S 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 P S 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 P S 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 P S 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 P S 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 P S 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 P S 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 P S 0.0222000 1 6.0000000 5.9526373 symfunction_short Li 3 S S 0.0165000 -1 1.0000000 5.9526373 symfunction_short Li 3 S S 0.0165000 -1 6.0000000 5.9526373 symfunction_short Li 3 S S 0.0165000 1 1.0000000 5.9526373 symfunction_short Li 3 S S 0.0165000 1 6.0000000 5.9526373 symfunction_short Li 3 S S 0.0408000 -1 1.0000000 5.9526373 symfunction_short Li 3 S S 0.0408000 -1 6.0000000 5.9526373 symfunction_short Li 3 S S 0.0408000 1 1.0000000 5.9526373 symfunction_short Li 3 S S 0.0408000 1 6.0000000 5.9526373 symfunction_short Li 3 S S 0.0222000 -1 1.0000000 5.9526373 symfunction_short Li 3 S S 0.0222000 -1 6.0000000 5.9526373 symfunction_short Li 3 S S 0.0222000 1 1.0000000 5.9526373 symfunction_short Li 3 S S 0.0222000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0165000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0165000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0165000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0165000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0408000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0408000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0408000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0408000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0222000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0222000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0222000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li Li 0.0222000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0165000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0165000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0165000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0165000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0408000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0408000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0408000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0408000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0222000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0222000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0222000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li Ge 0.0222000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0165000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0165000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0165000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0165000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0408000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0408000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0408000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0408000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0222000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0222000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0222000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li P 0.0222000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0165000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0165000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0165000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0165000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0408000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0408000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0408000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0408000 1 6.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0222000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0222000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0222000 1 1.0000000 5.9526373 symfunction_short Ge 3 Li S 0.0222000 1 6.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0165000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0165000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0165000 1 1.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0165000 1 6.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0408000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0408000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0408000 1 1.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0408000 1 6.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0222000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0222000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0222000 1 1.0000000 5.9526373 symfunction_short Ge 3 Ge Ge 0.0222000 1 6.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0165000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0165000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0165000 1 1.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0165000 1 6.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0408000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0408000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0408000 1 1.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0408000 1 6.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0222000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0222000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0222000 1 1.0000000 5.9526373 symfunction_short Ge 3 Ge P 0.0222000 1 6.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0165000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0165000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0165000 1 1.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0165000 1 6.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0408000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0408000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0408000 1 1.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0408000 1 6.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0222000 -1 1.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0222000 -1 6.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0222000 1 1.0000000 5.9526373 symfunction_short Ge 3 Ge S 0.0222000 1 6.0000000 5.9526373 symfunction_short Ge 3 P P 0.0165000 -1 1.0000000 5.9526373 symfunction_short Ge 3 P P 0.0165000 -1 6.0000000 5.9526373 symfunction_short Ge 3 P P 0.0165000 1 1.0000000 5.9526373 symfunction_short Ge 3 P P 0.0165000 1 6.0000000 5.9526373 symfunction_short Ge 3 P P 0.0408000 -1 1.0000000 5.9526373 symfunction_short Ge 3 P P 0.0408000 -1 6.0000000 5.9526373 symfunction_short Ge 3 P P 0.0408000 1 1.0000000 5.9526373 symfunction_short Ge 3 P P 0.0408000 1 6.0000000 5.9526373 symfunction_short Ge 3 P P 0.0222000 -1 1.0000000 5.9526373 symfunction_short Ge 3 P P 0.0222000 -1 6.0000000 5.9526373 symfunction_short Ge 3 P P 0.0222000 1 1.0000000 5.9526373 symfunction_short Ge 3 P P 0.0222000 1 6.0000000 5.9526373 symfunction_short Ge 3 P S 0.0165000 -1 1.0000000 5.9526373 symfunction_short Ge 3 P S 0.0165000 -1 6.0000000 5.9526373 symfunction_short Ge 3 P S 0.0165000 1 1.0000000 5.9526373 symfunction_short Ge 3 P S 0.0165000 1 6.0000000 5.9526373 symfunction_short Ge 3 P S 0.0408000 -1 1.0000000 5.9526373 symfunction_short Ge 3 P S 0.0408000 -1 6.0000000 5.9526373 symfunction_short Ge 3 P S 0.0408000 1 1.0000000 5.9526373 symfunction_short Ge 3 P S 0.0408000 1 6.0000000 5.9526373 symfunction_short Ge 3 P S 0.0222000 -1 1.0000000 5.9526373 symfunction_short Ge 3 P S 0.0222000 -1 6.0000000 5.9526373 symfunction_short Ge 3 P S 0.0222000 1 1.0000000 5.9526373 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symfunction_short P 3 Li Ge 0.0222000 -1 1.0000000 5.9526373 symfunction_short P 3 Li Ge 0.0222000 -1 6.0000000 5.9526373 symfunction_short P 3 Li Ge 0.0222000 1 1.0000000 5.9526373 symfunction_short P 3 Li Ge 0.0222000 1 6.0000000 5.9526373 symfunction_short P 3 Li P 0.0165000 -1 1.0000000 5.9526373 symfunction_short P 3 Li P 0.0165000 -1 6.0000000 5.9526373 symfunction_short P 3 Li P 0.0165000 1 1.0000000 5.9526373 symfunction_short P 3 Li P 0.0165000 1 6.0000000 5.9526373 symfunction_short P 3 Li P 0.0408000 -1 1.0000000 5.9526373 symfunction_short P 3 Li P 0.0408000 -1 6.0000000 5.9526373 symfunction_short P 3 Li P 0.0408000 1 1.0000000 5.9526373 symfunction_short P 3 Li P 0.0408000 1 6.0000000 5.9526373 symfunction_short P 3 Li P 0.0222000 -1 1.0000000 5.9526373 symfunction_short P 3 Li P 0.0222000 -1 6.0000000 5.9526373 symfunction_short P 3 Li P 0.0222000 1 1.0000000 5.9526373 symfunction_short P 3 Li P 0.0222000 1 6.0000000 5.9526373 symfunction_short P 3 Li S 0.0165000 -1 1.0000000 5.9526373 symfunction_short P 3 Li S 0.0165000 -1 6.0000000 5.9526373 symfunction_short P 3 Li S 0.0165000 1 1.0000000 5.9526373 symfunction_short P 3 Li S 0.0165000 1 6.0000000 5.9526373 symfunction_short P 3 Li S 0.0408000 -1 1.0000000 5.9526373 symfunction_short P 3 Li S 0.0408000 -1 6.0000000 5.9526373 symfunction_short P 3 Li S 0.0408000 1 1.0000000 5.9526373 symfunction_short P 3 Li S 0.0408000 1 6.0000000 5.9526373 symfunction_short P 3 Li S 0.0222000 -1 1.0000000 5.9526373 symfunction_short P 3 Li S 0.0222000 -1 6.0000000 5.9526373 symfunction_short P 3 Li S 0.0222000 1 1.0000000 5.9526373 symfunction_short P 3 Li S 0.0222000 1 6.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0165000 -1 1.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0165000 -1 6.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0165000 1 1.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0165000 1 6.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0408000 -1 1.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0408000 -1 6.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0408000 1 1.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0408000 1 6.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0222000 -1 1.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0222000 -1 6.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0222000 1 1.0000000 5.9526373 symfunction_short P 3 Ge Ge 0.0222000 1 6.0000000 5.9526373 symfunction_short P 3 Ge P 0.0165000 -1 1.0000000 5.9526373 symfunction_short P 3 Ge P 0.0165000 -1 6.0000000 5.9526373 symfunction_short P 3 Ge P 0.0165000 1 1.0000000 5.9526373 symfunction_short P 3 Ge P 0.0165000 1 6.0000000 5.9526373 symfunction_short P 3 Ge P 0.0408000 -1 1.0000000 5.9526373 symfunction_short P 3 Ge P 0.0408000 -1 6.0000000 5.9526373 symfunction_short P 3 Ge P 0.0408000 1 1.0000000 5.9526373 symfunction_short P 3 Ge P 0.0408000 1 6.0000000 5.9526373 symfunction_short P 3 Ge P 0.0222000 -1 1.0000000 5.9526373 symfunction_short P 3 Ge P 0.0222000 -1 6.0000000 5.9526373 symfunction_short P 3 Ge P 0.0222000 1 1.0000000 5.9526373 symfunction_short P 3 Ge P 0.0222000 1 6.0000000 5.9526373 symfunction_short P 3 Ge S 0.0165000 -1 1.0000000 5.9526373 symfunction_short P 3 Ge S 0.0165000 -1 6.0000000 5.9526373 symfunction_short P 3 Ge S 0.0165000 1 1.0000000 5.9526373 symfunction_short P 3 Ge S 0.0165000 1 6.0000000 5.9526373 symfunction_short P 3 Ge S 0.0408000 -1 1.0000000 5.9526373 symfunction_short P 3 Ge S 0.0408000 -1 6.0000000 5.9526373 symfunction_short P 3 Ge S 0.0408000 1 1.0000000 5.9526373 symfunction_short P 3 Ge S 0.0408000 1 6.0000000 5.9526373 symfunction_short P 3 Ge S 0.0222000 -1 1.0000000 5.9526373 symfunction_short P 3 Ge S 0.0222000 -1 6.0000000 5.9526373 symfunction_short P 3 Ge S 0.0222000 1 1.0000000 5.9526373 symfunction_short P 3 Ge S 0.0222000 1 6.0000000 5.9526373 symfunction_short P 3 P P 0.0165000 -1 1.0000000 5.9526373 symfunction_short P 3 P P 0.0165000 -1 6.0000000 5.9526373 symfunction_short P 3 P P 0.0165000 1 1.0000000 5.9526373 symfunction_short P 3 P P 0.0165000 1 6.0000000 5.9526373 symfunction_short P 3 P P 0.0408000 -1 1.0000000 5.9526373 symfunction_short P 3 P P 0.0408000 -1 6.0000000 5.9526373 symfunction_short P 3 P P 0.0408000 1 1.0000000 5.9526373 symfunction_short P 3 P P 0.0408000 1 6.0000000 5.9526373 symfunction_short P 3 P P 0.0222000 -1 1.0000000 5.9526373 symfunction_short P 3 P P 0.0222000 -1 6.0000000 5.9526373 symfunction_short P 3 P P 0.0222000 1 1.0000000 5.9526373 symfunction_short P 3 P P 0.0222000 1 6.0000000 5.9526373 symfunction_short P 3 P S 0.0165000 -1 1.0000000 5.9526373 symfunction_short P 3 P S 0.0165000 -1 6.0000000 5.9526373 symfunction_short P 3 P S 0.0165000 1 1.0000000 5.9526373 symfunction_short P 3 P S 0.0165000 1 6.0000000 5.9526373 symfunction_short P 3 P S 0.0408000 -1 1.0000000 5.9526373 symfunction_short P 3 P S 0.0408000 -1 6.0000000 5.9526373 symfunction_short P 3 P S 0.0408000 1 1.0000000 5.9526373 symfunction_short P 3 P S 0.0408000 1 6.0000000 5.9526373 symfunction_short P 3 P S 0.0222000 -1 1.0000000 5.9526373 symfunction_short P 3 P S 0.0222000 -1 6.0000000 5.9526373 symfunction_short P 3 P S 0.0222000 1 1.0000000 5.9526373 symfunction_short P 3 P S 0.0222000 1 6.0000000 5.9526373 symfunction_short P 3 S S 0.0165000 -1 1.0000000 5.9526373 symfunction_short P 3 S S 0.0165000 -1 6.0000000 5.9526373 symfunction_short P 3 S S 0.0165000 1 1.0000000 5.9526373 symfunction_short P 3 S S 0.0165000 1 6.0000000 5.9526373 symfunction_short P 3 S S 0.0408000 -1 1.0000000 5.9526373 symfunction_short P 3 S S 0.0408000 -1 6.0000000 5.9526373 symfunction_short P 3 S S 0.0408000 1 1.0000000 5.9526373 symfunction_short P 3 S S 0.0408000 1 6.0000000 5.9526373 symfunction_short P 3 S S 0.0222000 -1 1.0000000 5.9526373 symfunction_short P 3 S S 0.0222000 -1 6.0000000 5.9526373 symfunction_short P 3 S S 0.0222000 1 1.0000000 5.9526373 symfunction_short P 3 S S 0.0222000 1 6.0000000 5.9526373 symfunction_short S 3 Li Li 0.0165000 -1 1.0000000 5.9526373 symfunction_short S 3 Li Li 0.0165000 -1 6.0000000 5.9526373 symfunction_short S 3 Li Li 0.0165000 1 1.0000000 5.9526373 symfunction_short S 3 Li Li 0.0165000 1 6.0000000 5.9526373 symfunction_short S 3 Li Li 0.0408000 -1 1.0000000 5.9526373 symfunction_short S 3 Li Li 0.0408000 -1 6.0000000 5.9526373 symfunction_short S 3 Li Li 0.0408000 1 1.0000000 5.9526373 symfunction_short S 3 Li Li 0.0408000 1 6.0000000 5.9526373 symfunction_short S 3 Li Li 0.0222000 -1 1.0000000 5.9526373 symfunction_short S 3 Li Li 0.0222000 -1 6.0000000 5.9526373 symfunction_short S 3 Li Li 0.0222000 1 1.0000000 5.9526373 symfunction_short S 3 Li Li 0.0222000 1 6.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0165000 -1 1.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0165000 -1 6.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0165000 1 1.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0165000 1 6.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0408000 -1 1.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0408000 -1 6.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0408000 1 1.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0408000 1 6.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0222000 -1 1.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0222000 -1 6.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0222000 1 1.0000000 5.9526373 symfunction_short S 3 Li Ge 0.0222000 1 6.0000000 5.9526373 symfunction_short S 3 Li P 0.0165000 -1 1.0000000 5.9526373 symfunction_short S 3 Li P 0.0165000 -1 6.0000000 5.9526373 symfunction_short S 3 Li P 0.0165000 1 1.0000000 5.9526373 symfunction_short S 3 Li P 0.0165000 1 6.0000000 5.9526373 symfunction_short S 3 Li P 0.0408000 -1 1.0000000 5.9526373 symfunction_short S 3 Li P 0.0408000 -1 6.0000000 5.9526373 symfunction_short S 3 Li P 0.0408000 1 1.0000000 5.9526373 symfunction_short S 3 Li P 0.0408000 1 6.0000000 5.9526373 symfunction_short S 3 Li P 0.0222000 -1 1.0000000 5.9526373 symfunction_short S 3 Li P 0.0222000 -1 6.0000000 5.9526373 symfunction_short S 3 Li P 0.0222000 1 1.0000000 5.9526373 symfunction_short S 3 Li P 0.0222000 1 6.0000000 5.9526373 symfunction_short S 3 Li S 0.0165000 -1 1.0000000 5.9526373 symfunction_short S 3 Li S 0.0165000 -1 6.0000000 5.9526373 symfunction_short S 3 Li S 0.0165000 1 1.0000000 5.9526373 symfunction_short S 3 Li S 0.0165000 1 6.0000000 5.9526373 symfunction_short S 3 Li S 0.0408000 -1 1.0000000 5.9526373 symfunction_short S 3 Li S 0.0408000 -1 6.0000000 5.9526373 symfunction_short S 3 Li S 0.0408000 1 1.0000000 5.9526373 symfunction_short S 3 Li S 0.0408000 1 6.0000000 5.9526373 symfunction_short S 3 Li S 0.0222000 -1 1.0000000 5.9526373 symfunction_short S 3 Li S 0.0222000 -1 6.0000000 5.9526373 symfunction_short S 3 Li S 0.0222000 1 1.0000000 5.9526373 symfunction_short S 3 Li S 0.0222000 1 6.0000000 5.9526373 symfunction_short S 3 Ge Ge 0.0165000 -1 1.0000000 5.9526373 symfunction_short S 3 Ge Ge 0.0165000 -1 6.0000000 5.9526373 symfunction_short S 3 Ge Ge 0.0165000 1 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3 Ge P 0.0408000 1 6.0000000 5.9526373 symfunction_short S 3 Ge P 0.0222000 -1 1.0000000 5.9526373 symfunction_short S 3 Ge P 0.0222000 -1 6.0000000 5.9526373 symfunction_short S 3 Ge P 0.0222000 1 1.0000000 5.9526373 symfunction_short S 3 Ge P 0.0222000 1 6.0000000 5.9526373 symfunction_short S 3 Ge S 0.0165000 -1 1.0000000 5.9526373 symfunction_short S 3 Ge S 0.0165000 -1 6.0000000 5.9526373 symfunction_short S 3 Ge S 0.0165000 1 1.0000000 5.9526373 symfunction_short S 3 Ge S 0.0165000 1 6.0000000 5.9526373 symfunction_short S 3 Ge S 0.0408000 -1 1.0000000 5.9526373 symfunction_short S 3 Ge S 0.0408000 -1 6.0000000 5.9526373 symfunction_short S 3 Ge S 0.0408000 1 1.0000000 5.9526373 symfunction_short S 3 Ge S 0.0408000 1 6.0000000 5.9526373 symfunction_short S 3 Ge S 0.0222000 -1 1.0000000 5.9526373 symfunction_short S 3 Ge S 0.0222000 -1 6.0000000 5.9526373 symfunction_short S 3 Ge S 0.0222000 1 1.0000000 5.9526373 symfunction_short S 3 Ge S 0.0222000 1 6.0000000 5.9526373 symfunction_short S 3 P P 0.0165000 -1 1.0000000 5.9526373 symfunction_short S 3 P P 0.0165000 -1 6.0000000 5.9526373 symfunction_short S 3 P P 0.0165000 1 1.0000000 5.9526373 symfunction_short S 3 P P 0.0165000 1 6.0000000 5.9526373 symfunction_short S 3 P P 0.0408000 -1 1.0000000 5.9526373 symfunction_short S 3 P P 0.0408000 -1 6.0000000 5.9526373 symfunction_short S 3 P P 0.0408000 1 1.0000000 5.9526373 symfunction_short S 3 P P 0.0408000 1 6.0000000 5.9526373 symfunction_short S 3 P P 0.0222000 -1 1.0000000 5.9526373 symfunction_short S 3 P P 0.0222000 -1 6.0000000 5.9526373 symfunction_short S 3 P P 0.0222000 1 1.0000000 5.9526373 symfunction_short S 3 P P 0.0222000 1 6.0000000 5.9526373 symfunction_short S 3 P S 0.0165000 -1 1.0000000 5.9526373 symfunction_short S 3 P S 0.0165000 -1 6.0000000 5.9526373 symfunction_short S 3 P S 0.0165000 1 1.0000000 5.9526373 symfunction_short S 3 P S 0.0165000 1 6.0000000 5.9526373 symfunction_short S 3 P S 0.0408000 -1 1.0000000 5.9526373 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symfunction_short S 3 S S 0.0222000 1 1.0000000 5.9526373 symfunction_short S 3 S S 0.0222000 1 6.0000000 5.9526373 ##########################################################################