[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
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