[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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