force and energy predicted by deep potential #2849

sooyaaa233 · 2023-09-20T10:38:28Z

sooyaaa233
Sep 20, 2023

As shown in the figure, when I used the init data set to evaluate and train the potential function for 16 rounds, these situations occurred. What may be the problem? Thanks!

Taixi-Feng · 2023-09-27T13:29:30Z

Taixi-Feng
Sep 27, 2023

Please provide your input files.

5 replies

sooyaaa233 Sep 28, 2023
Author

this is my param.json :
{
"type_map": ["Cs","Pb","Br"],
"mass_map": [133,207,80],
"init_data_prefix": "../",
"init_data_sys": ["init-cubic/cubic222.poscar.01x01x01/02.md/sys-0008-0008-0024/deepmd",
"init-tetra/tetra222.poscar.01x01x01/02.md/sys-0008-0008-0024/deepmd",
"init-ortho-pnma/pnma211.poscar.01x01x01/02.md/sys-0024-0008-0008/deepmd",
"init-ortho-cmcm/cmcm111.poscar.01x01x01/02.md/sys-0008-0008-0024/deepmd"
],
"training_init_model":true,
"training_iter0_model_path":["./iter.000000/00.train/000/graph.pb",
"./iter.000000/00.train/001/graph.pb",
"./iter.000000/00.train/002/graph.pb",
"./iter.000000/00.train/003/graph.pb"],
"sys_configs_prefix": "../",
"sys_configs": [
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/0-5//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/0-5//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/0-5//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/0-5//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/1-10//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/1-10//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/1-10//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/1-10//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/2-10//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/2-10//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/2-10//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/2-10//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/3-5//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/3-5//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/3-5//POSCAR"],
["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/3-5//POSCAR"],

     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/4-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/4-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/4-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/4-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/4-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/4-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/4-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/4-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/5-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/5-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/5-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/5-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/6-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/6-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/6-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/6-5/*/POSCAR"],

     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/7-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/7-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/7-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/7-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/7-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/7-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/7-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/7-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/8-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/8-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/8-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/8-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/9-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/9-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/9-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/9-5/*/POSCAR"],


     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/10-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/10-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/10-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/10-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/10-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/10-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/10-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/10-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/11-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/11-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/11-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/11-10/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cmcm/11-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/cubic/11-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/pnma/11-5/*/POSCAR"],
     ["/home/hsh/learnmd/study/1/dpgen/CsPbBr3/shujuji/tetra/11-5/*/POSCAR"]            


     
 ],
 "_comment": " that's all ",
 "numb_models": 4,
 "default_training_param": {
     "model": {
         "type_map": ["Cs","Pb","Br"],
         "descriptor": {
             "type": "se_e2_a", 
             "sel": [20,20,40],
             "set_davg_zero" : true ,
             "rcut_smth": 2.0,
             "rcut": 6.0,
             "neuron": [25,50,100],
             "resnet_dt": false,
             "axis_neuron": 16,
             "seed": 3397109743
         },
         "fitting_net": {
             "neuron": [240,240,240],
             "resnet_dt": true,
             "seed": 2766198549,
             "_comment" : "that's all"

         }
     },
     "learning_rate": {
         "type": "exp", 
         "start_lr": 0.001,
         "stop_lr" : 1e-8,
         "decay_steps": 80000
     },
     "loss": {
        "type":"ener", 
         "start_pref_e": 0.02,
         "limit_pref_e": 2,
         "start_pref_f": 1000,
         "limit_pref_f": 1,
         "start_pref_v": 0.01,
         "limit_pref_v": 1
     },
     "training": {
        "training_data":{
            "systems":
                  [["init-cubic/cubic222.poscar.01x01x01/02.md/sys-0008-0008-0024/deepmd"],
                   ["init-tetra/tetra222.poscar.01x01x01/02.md/sys-0008-0008-0024/deepmd"],
                   ["init-ortho-pnma/pnma211.poscar.01x01x01/02.md/sys-0024-0008-0008/deepmd"],
                   ["init-ortho-cmcm/cmcm111.poscar.01x01x01/02.md/sys-0008-0008-0024/deepmd"]
                  ],
            "batch_size":"auto"

        },
         "numb_steps": 400000,
         "seed":2654632956,
         "disp_file": "lcurve.out",
         "disp_freq": 2000,
         "save_freq": 2000,
         "_comment": "that's all"
     }
 },
 "model_devi_dt": 0.002,
 "model_devi_skip": 0,
 "model_devi_f_trust_lo": 0.12,
 "model_devi_f_trust_hi": 0.30, 
 "model_devi_e_trust_lo": 10000000000.0,
 "model_devi_e_trust_hi": 10000000000.0,
 "model_devi_clean_traj": true,
 "model_devi_merge_traj": true, 
 "model_devi_jobs": [
     {"sys_idx": [0,1,2,3],"temps": [50,100,150,200],"press": [1],"trj_freq": 10,"nsteps": 500,"ensemble": "nvt","_idx": "00"},
     {"sys_idx": [4,5,6,7],"temps": [50,100,150,200],"press": [1],"trj_freq": 10,"nsteps": 1000,"ensemble": "nvt","_idx": "01"},
     {"sys_idx": [8,9,10,11],"temps": [50,100,150,200],"press": [1],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "02"},
     {"sys_idx": [12,13,14,15],"temps": [50,100,150,200],"press": [1],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "03"},

     {"sys_idx": [16,17,18,19],"temps": [250,300,350,400],"press": [1],"trj_freq": 10,"nsteps": 500,"ensemble": "nvt","_idx": "04"},
     {"sys_idx": [20,21,22,23],"temps": [250,300,350,400],"press": [1],"trj_freq": 10,"nsteps": 1000,"ensemble": "nvt","_idx": "05"},
     {"sys_idx": [24,25,26,27],"temps": [250,300,350,400],"press": [1],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "06"},
     {"sys_idx": [28,29,30,31],"temps": [250,300,350,400],"press": [1],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "07"},

     {"sys_idx": [32,33,34,35],"temps": [450,500,550,600],"press": [1],"trj_freq": 10,"nsteps": 500,"ensemble": "nvt","_idx": "08"},
     {"sys_idx": [36,37,38,39],"temps": [450,500,550,600],"press": [1],"trj_freq": 10,"nsteps": 1000,"ensemble": "nvt","_idx": "09"},
     {"sys_idx": [40,41,42,43],"temps": [450,500,550,600],"press": [1],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "10"},
     {"sys_idx": [44,45,46,47],"temps": [450,500,550,600],"press": [1],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "11"},

     {"sys_idx": [48,49,50,51],"temps": [650,700,750,800],"press": [1],"trj_freq": 10,"nsteps": 500,"ensemble": "nvt","_idx": "12"},
     {"sys_idx": [52,53,54,55],"temps": [650,700,750,800],"press": [1],"trj_freq": 10,"nsteps": 1000,"ensemble": "nvt","_idx": "13"},
     {"sys_idx": [56,57,58,59],"temps": [650,700,750,800],"press": [1],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "14"},
     {"sys_idx": [60,61,62,63],"temps": [650,700,750,800],"press": [1],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "15"}

     

    
 ],
 
 "fp_style": "vasp",
 "shuffle_poscar": false,
 "fp_task_max": 240,
 "fp_task_min": 5,
 "fp_accurate_threshold":0.99,
 "fp_pp_path": "./",
 "fp_pp_files": ["POTCAR-Cs","POTCAR-Pb","POTCAR-Br"],
 "fp_incar": "./INCAR"

}

and INCAR :

计算能量和力

ISIF = 2
ISYM = 2

PREC = Normal
ALGO = Fast

ENCUT = 400
EDIFF = 1E-06

LREAL = Auto
LWAVE = .FALSE.
LCHARG = .FALSE.
ISMEAR = 0
SIGMA = 0.05

IBRION = -1
NSW = 0
EDIFFG = -0.02

KGAMMA = .TRUE.
KSPACING = 0.4

NELM = 300

Taixi-Feng Sep 28, 2023

Based on my experience, my suggestion is:

Have you tried their effects on the parameters of the set training model?
The number of iterations of DP-GEN for each type of configuration is somewhat small.
Prioritize the implementation of configuration acquisition under the NPT ensemble
Statement:I am only a volunteer, so the following suggestions only represent me and not the Deep Potential developers.

chtchelkatchev Sep 29, 2023

You have very large kspasing and so energy computed by vasp is incorrect. Reduce kspacing below 0.2 (check convergence!). I also had similar problem solved like that...

sooyaaa233 Sep 30, 2023
Author

thank you ! I'll try it.

sooyaaa233 Sep 30, 2023
Author

Now I know that the point far away from y=x in the third phase is a problem with vasp calculation, but for the other three phases, I still don’t know where the problem lies. They are all the same parameter training with different effects, which makes me very confused. . Regarding lowering kspacing, I have adjusted it to 0.2 a few days ago, but until the fifth round, the energy still shows such a deviation.

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force and energy predicted by deep potential #2849

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Taixi-Feng Sep 27, 2023

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sooyaaa233 Sep 28, 2023 Author

计算能量和力

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chtchelkatchev Sep 29, 2023

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sooyaaa233
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