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

Nicola Marzari nicola.marzari at epfl.ch
Thu Apr 25 05:39:00 CEST 2019


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 small 
unit cell in a metal with gamma sampling only. The problems with the 
ensemble DFT (that is not very much tested or tuned in CP - but is 
implemented in VASP and Castep) might be orthogonal, but you certainly 
have a k-point sampling problem.

				nicola

> 
> 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
> 
> _______________________________________________
> Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> 


-- 
----------------------------------------------------------------------
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


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