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

Lu Hailin 415005271 at qq.com
Thu Apr 18 16:13:39 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190418/8a46d7cd/attachment.html>


More information about the users mailing list