[QE-users] The error when running MD simulation with ensemble_DFT

陆海林 201807021011 at cqu.edu.cn
Thu Apr 25 05:31:28 CEST 2019


Dear all,


 


When I try to run MD simulation with ensemble_DFT by cp.x,it’s hard to convergence. The ensemble-DFT (eDFT) is a method to simulate the metals in the framework of "ab-initio" molecular dynamics. As far as I know,it’s a method of BOMD. Due to my system contains Fe atom, I test the metal system with 4 Fe atoms,then the code “cg_sub: missed minimum, case 1(or 3), iteration ***”occures in the output file and the number of iteration is up to 250 ,which is the electron maxstep during each step.


Second, I find that the value of codes”econs”&”econt”in the *.evp file are “NaN”,what make them so large?


Can you tell me if some parameters are not set reasonably or some important codes was ignored.


Belowing is my input and output file,any suggestions would be appreciated.




INPUT:


&control


   calculation  = 'cp',
   title = ' MD Simulation' ,
   restart_mode = 'from_scratch',
   ndr =90,ndw =91,
   nstep  = 10,iprint = 1,isave  = 1,
   dt = 125.D0,
   tstress = .TRUE.,
   tprnfor = .TRUE.,
   prefix = 'Fe',
   pseudo_dir = '/public/home/---/pseudo/ ',
   outdir = '/public/home/---/tmp/'  


/


&system


 ibrav = 0,
 nat = 4, ntyp = 1,nspin=2,
 nr1b = 24,nr2b = 24,nr3b = 24,
 ecutwfc = 37.0, ecutrho = 235.0,
 occupations= 'ensemble',
 smearing='fd',
 degauss=0.018,
 vdw_corr='DFT-D',    
 london_s6 = 0.75


/


&electrons


 orthogonalization ='Gram-Schmidt',
 startingwfc='random',
 ampre = 0.02,
 tcg = .true.,
 passop= 0.3,
 maxiter = 250,
 emass = 300, emass_cutoff = 2.5,
 conv_thr=1.d-6
 n_inner = 2,
 lambda_cold = 0.03,
 niter_cold_restart = 2,


/


&ions


ion_dynamics = 'damp',
ion_damping = 0.05,


/


CELL_PARAMETERS  angstrom


       2.866400000000000       0.000000000000000       0.000000000000000
       0.000000000000000       4.053701755186239       0.000000000000000
       0.000000000000000       0.000000000000000      12.026850877593123


ATOMIC_SPECIES
  Fe  55.847  Fe.pbe-n-rrkjus_psl.0.2.4.UPF
ATOMIC_POSITIONS  crystal
Fe   -0.0000000000000002   0.5000000000000000    0.1662945704038070 
Fe   0.4999999999999990    0.0000000000000002    0.1662945704038070 
Fe   0.0000000000000000    0.0000000000000000    0.3348217183847710 
Fe   0.5000000000000000    0.5000000000000000    0.3348217183847710 


 


OUTPUT:


PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES


 cg_sub: missed minimum, case 1, iteration           1
 cg_sub: missed minimum, case 1, iteration          66
 cg_sub: missed minimum, case 1, iteration          98
 cg_sub: missed minimum, case 3, iteration         135
 cg_sub: missed minimum, case 1, iteration         146


NOTE: eigenvalues are not computed without ortho


Occupations  :
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 1.000000 0.999948 0.999076 0.969357 0.948499 0.153049 1.000000 1.000000 1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.999973
 0.974829 0.955270


  nfi     ekinc              temph  tempp    etot                 enthal               econs                econt              vnhh    xnhh0  vnhp    xnhp0




       nfi  tempp            E -T.S-mu.nbsp         +K_p #Iter


Step     1     11   -122.244412           NaN           NaN  250
......
 cg_sub: missed minimum, case 1, iteration           6
 cg_sub: missed minimum, case 1, iteration          24
 cg_sub: missed minimum, case 1, iteration          46
 cg_sub: missed minimum, case 3, iteration          63
 cg_sub: missed minimum, case 1, iteration         102
 cg_sub: missed minimum, case 1, iteration         105
 cg_sub: missed minimum, case 3, iteration         112
 cg_sub: missed minimum, case 1, iteration         116
 cg_sub: missed minimum, case 3, iteration         120
 cg_sub: missed minimum, case 1, iteration         126
 cg_sub: missed minimum, case 1, iteration         140
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         147
 cg_sub: missed minimum, case 3, iteration         149
 cg_sub: missed minimum, case 3, iteration         154
 cg_sub: missed minimum, case 3, iteration         159
 cg_sub: missed minimum, case 1, iteration         163
 cg_sub: missed minimum, case 3, iteration         167
 cg_sub: missed minimum, case 1, iteration         179
 cg_sub: missed minimum, case 3, iteration         184
 cg_sub: missed minimum, case 1, iteration         188
 cg_sub: missed minimum, case 3, iteration         192
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 3, iteration         202
 cg_sub: missed minimum, case 3, iteration         205
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 1, iteration         212
 cg_sub: missed minimum, case 3, iteration         219
 cg_sub: missed minimum, case 1, iteration         222
 cg_sub: missed minimum, case 1, iteration         226
 cg_sub: missed minimum, case 3, iteration         243
 cg_sub: missed minimum, case 3, iteration         245
 cg_sub: missed minimum, case 3, iteration         248


NOTE: eigenvalues are not computed without ortho


Occupations  :


 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 1.000000 0.999924 0.993571 0.973833 0.966758 0.098386 1.000000 1.000000 1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.999703
 0.997142 0.970684 


       nfi  tempp            E -T.S-mu.nbsp         +K_p #Iter


Step     2     98   -122.228699           NaN           NaN  250


……


 cg_sub: missed minimum, case 1, iteration          28
 cg_sub: missed minimum, case 1, iteration          46
 cg_sub: missed minimum, case 1, iteration          66
 cg_sub: missed minimum, case 3, iteration         108
 cg_sub: missed minimum, case 1, iteration         133
 cg_sub: missed minimum, case 1, iteration         186
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         243


NOTE: eigenvalues are not computed without ortho


Occupations  :


 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 1.000000 0.999639 0.988952 0.982049 0.922040 0.208842 1.000000 1.000000 1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 0.999838 0.898639


 


       nfi  tempp            E -T.S-mu.nbsp         +K_p #Iter


Step     3    268   -122.273098           NaN           NaN  250


……


 cg_sub: missed minimum, case 1, iteration          22
 cg_sub: missed minimum, case 3, iteration          57
 cg_sub: missed minimum, case 1, iteration          88
 cg_sub: missed minimum, case 2, iteration         131
 cg_sub: missed minimum, case 3, iteration         144
 cg_sub: missed minimum, case 1, iteration         148
 cg_sub: missed minimum, case 3, iteration         157
 cg_sub: missed minimum, case 1, iteration         160
 cg_sub: missed minimum, case 1, iteration         187
 cg_sub: missed minimum, case 1, iteration         198
 cg_sub: missed minimum, case 1, iteration         202
 cg_sub: missed minimum, case 3, iteration         220
 cg_sub: missed minimum, case 1, iteration         228
 cg_sub: missed minimum, case 1, iteration         242


NOTE: eigenvalues are not computed without ortho


Occupations  :


 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 1.000000 0.999856 0.991684 0.987230 0.857249 0.226278 1.000000 1.000000 1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 0.999981 0.937722 


       nfi  tempp            E -T.S-mu.nbsp         +K_p #Iter


Step     4    377   -122.252885           NaN           NaN  250


……


 cg_sub: missed minimum, case 3, iteration         135
 cg_sub: missed minimum, case 3, iteration         171
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 3, iteration         206
 cg_sub: missed minimum, case 1, iteration         235
 cg_sub: missed minimum, case 1, iteration         246


NOTE: eigenvalues are not computed without ortho


Occupations  :


 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 1.000000 0.999150 0.975162 0.974626 0.880859 0.240104 1.000000 1.000000 1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 0.999968 0.930132
 


       nfi  tempp            E -T.S-mu.nbsp         +K_p #Iter


Step     5    458   -122.284141           NaN           NaN   250


……


 cg_sub: missed minimum, case 1, iteration           4
 cg_sub: missed minimum, case 1, iteration          10
 cg_sub: missed minimum, case 1, iteration          18
 cg_sub: missed minimum, case 1, iteration          46
 cg_sub: missed minimum, case 3, iteration          72
 cg_sub: missed minimum, case 1, iteration         164
 cg_sub: missed minimum, case 1, iteration         166
 cg_sub: missed minimum, case 1, iteration         173
 cg_sub: missed minimum, case 3, iteration         179
 cg_sub: missed minimum, case 1, iteration         189
 cg_sub: missed minimum, case 3, iteration         211
 cg_sub: missed minimum, case 3, iteration         228
 cg_sub: missed minimum, case 3, iteration         238
 cg_sub: missed minimum, case 3, iteration         243


NOTE: eigenvalues are not computed without ortho


Occupations  :


 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 1.000000 0.999354 0.977205 0.976795 0.849851 0.245372 1.000000 1.000000 1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 0.999993 0.951430 


       nfi  tempp            E -T.S-mu.nbsp         +K_p #Iter


Step     6    670   -122.280486           NaN           NaN  250


……


 cg_sub: missed minimum, case 1, iteration           5
 cg_sub: missed minimum, case 1, iteration          42
 cg_sub: missed minimum, case 1, iteration          74
 cg_sub: missed minimum, case 1, iteration         107
 cg_sub: missed minimum, case 3, iteration         139
 cg_sub: missed minimum, case 3, iteration         159
 cg_sub: missed minimum, case 3, iteration         165
 cg_sub: missed minimum, case 3, iteration         177
 cg_sub: missed minimum, case 3, iteration         196
 cg_sub: missed minimum, case 1, iteration         209


NOTE: eigenvalues are not computed without ortho


Occupations  :


 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 1.000000 0.999258 0.980387 0.979132 0.821162 0.276359 1.000000 1.000000 1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 0.999994 0.943709
 


       nfi  tempp            E -T.S-mu.nbsp         +K_p #Iter


Step     7    930   -122.290608           NaN           NaN  250


……


 cg_sub: missed minimum, case 1, iteration           9
 cg_sub: missed minimum, case 3, iteration          30
 cg_sub: missed minimum, case 1, iteration          33
 cg_sub: missed minimum, case 3, iteration          52
 cg_sub: missed minimum, case 1, iteration          55
 cg_sub: missed minimum, case 3, iteration          92
 cg_sub: missed minimum, case 1, iteration         131
 cg_sub: missed minimum, case 1, iteration         145
 cg_sub: missed minimum, case 1, iteration         152
 cg_sub: missed minimum, case 3, iteration         169
 cg_sub: missed minimum, case 3, iteration         189


NOTE: eigenvalues are not computed without ortho


Occupations  :


 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 1.000000 0.999276 0.983691 0.977505 0.811211 0.268521 1.000000 1.000000 1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 0.999999 0.959797 


       nfi  tempp            E -T.S-mu.nbsp         +K_p #Iter


Step     8   1334   -122.273479           NaN           NaN  250


……


 cg_sub: missed minimum, case 3, iteration          27
 cg_sub: missed minimum, case 1, iteration          73
 cg_sub: missed minimum, case 1, iteration         110
 cg_sub: missed minimum, case 1, iteration         195
 cg_sub: missed minimum, case 1, iteration         207
 cg_sub: missed minimum, case 1, iteration         209
 cg_sub: missed minimum, case 3, iteration         225
 cg_sub: missed minimum, case 1, iteration         227


NOTE: eigenvalues are not computed without ortho


Occupations  :


 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 1.000000 0.997041 0.978604 0.970747 0.775047 0.544445 1.000000 1.000000 1.000000 1.000000
 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
 0.999917 0.734200
 
       nfi  tempp            E -T.S-mu.nbsp         +K_p #Iter


Step     9   1308   -122.361095           NaN           NaN  250


…… 


Thank you!


Best regards,




------
 


LU Hailin, Graduate Student


State Key Laboratory of Mechanical Transmission, Chongqing University
 
Chongqing 400044, China


Tel: (+86) 18362360286
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