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

Nicola Marzari Wed, 24 Apr 2019 20:46:21 -0700

On 24/04/2019 23:31, 陆海林 wrote:

Dear all,

Not sure, but note that you are running a calculation for a very smallunit cell in a metal with gamma sampling only. The problems with theensemble DFT (that is not very much tested or tuned in CP - but isimplemented in VASP and Castep) might be orthogonal, but you certainlyhave a k-point sampling problem.


                                nicola

When I try to run MD simulation with ensemble_DFT by cp.x,it’s hard toconvergence. The ensemble-DFT (eDFT) is a method to simulate the metalsin the framework of "ab-initio" molecular dynamics. As far as Iknow,it’s a method of BOMD. Due to my system contains Fe atom, I testthe 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 ofiteration 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 fileare “NaN”,what make them so large?

Can you tell me if some parameters are not set reasonably or someimportant 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 1.0000001.000000 1.000000 1.000000 1.000000 0.999948 0.999076 0.969357 0.948499 0.153049 1.0000001.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.0000001.000000 1.000000 0.999973

  0.974829 0.955270

nfi ekinc temph tempp etot enthal econs econt vnhhxnhh0 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 1.0000001.000000 1.000000 1.000000 1.000000 0.999924 0.993571 0.973833 0.966758 0.098386 1.0000001.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.0000001.000000 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 1.0000001.000000 1.000000 1.000000 1.000000 0.999639 0.988952 0.982049 0.922040 0.208842 1.0000001.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.0000001.000000 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 1.0000001.000000 1.000000 1.000000 1.000000 0.999856 0.991684 0.987230 0.857249 0.226278 1.0000001.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.0000001.000000 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 1.0000001.000000 1.000000 1.000000 1.000000 0.999150 0.975162 0.974626 0.880859 0.240104 1.0000001.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.0000001.000000 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 1.0000001.000000 1.000000 1.000000 1.000000 0.999354 0.977205 0.976795 0.849851 0.245372 1.0000001.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.0000001.000000 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 1.0000001.000000 1.000000 1.000000 1.000000 0.999258 0.980387 0.979132 0.821162 0.276359 1.0000001.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.0000001.000000 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 1.0000001.000000 1.000000 1.000000 1.000000 0.999276 0.983691 0.977505 0.811211 0.268521 1.0000001.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.0000001.000000 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 1.0000001.000000 1.000000 1.000000 1.000000 0.997041 0.978604 0.970747 0.775047 0.544445 1.0000001.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.0000001.000000 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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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
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Re: [QE-users] The error when running MD simulation with ensemble_DFT

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