[Pw_forum] Problems about vibration mode and minimization

Sun Jun 5 13:56:00 CEST 2011

在 2011年6月3日 上午11:58，yhho <yhho at pub.iams.sinica.edu.tw> 写道：
> Dear all,
>
> The vibration mode I got by QE has 6 figures
> which are looks like rotation mode in the first 3 figures.(the force
> directions are the same)
> Is that really rotation mode?
>
> Besides, when I do minimization calaulation by QE.
> It took very long time (ex. a week) and didn't converge finally.
> I try to decrease the ecut, but the error appeared soon.
>
>      from read_rho_xml : error #         1
>      dimensions do not match
> Why can't I lower the ecut ?
> or how can I lower the cpu time ?

You can try to use smaller K-mesh. Try to use Gamma point only.

> Thanks a lot.
>
> (my input file)
> # self-consistent calculation
>  &control
>     calculation ='relax',
>     restart_mode ='restart',
>     prefix ='2FCT_TS',
>     pseudo_dir = '/usr1/yhho/espresso-4.0.3-ifort/pseudo/',
>     outdir ='/usr1/yhho/yhho/QE-tmp/2FCT_prod/',
>  /
>  &system
>     ibrav =0,
>     celldm(1) = 1.0D0,
>     nat =41,
>     ntyp =6,
>     ecutwfc = 30,
>     ecutrho = 300.0,
>     occupations ='smearing',
>     degauss =0.02,
> /
>  &electrons
>     conv_thr = 1.0e-08,
>     mixing_beta = 0.7,
> /
> &ions
>     ion_dynamics='damp',
>     pot_extrapolation='second_order',
>     wfc_extrapolation='second_order',
> /
> ATOMIC_SPECIES
> C  12.01  C.pbe-van_ak.UPF
> N  14.01  N.pbe-van_ak.UPF
> Fe 55.85  Fe.pbe-sp-van_ak.UPF
> Cl 35.45  Cl.pbe-n-van.UPF
> O  16.00  O.pbe-van_ak.UPF
> H  1.008  H.pbe-van_ak.UPF
> ATOMIC_POSITIONS { crystal }
> Fe   10.0000000 10.0000000 10.0000000
> Cl   8.3890000 11.8250000 9.6050000
> C   13.2570000 12.7630000 9.8150000
> C   11.9950000 12.3840000 9.5180000
> C   13.0600000 10.6050000 10.2340000
> C   11.3510000 10.6290000 14.0780000
> C   11.1000000 9.8180000 13.0210000
> C   10.0760000 11.7160000 12.6430000
> C   8.9880000 7.4510000 10.5150000
> C   10.4230000 7.1990000 10.3390000
> C   10.9810000 5.7930000 10.5010000
> C   12.4700000 5.7570000 10.1400000
> C   13.0560000 4.3600000 10.1940000
> N   13.9110000 11.6210000 10.2460000
> N   11.9030000 11.0380000 9.7690000
> N   10.6720000 11.8110000 13.8230000
> N   10.3170000 10.5180000 12.1380000
> O   8.2230000 6.5110000 10.8000000
> O   8.5500000 8.6200000 10.3340000
> O   11.1620000 8.1530000 10.1170000
> O   14.3020000 4.2220000 10.0660000
> O   12.3030000 3.4040000 10.4150000
> O   6.8400000 10.4430000 11.9150000
> O   9.7840000 9.6270000 7.8020000
> H   14.8710000 11.5710000 10.5220000
> H   11.2120000 13.0160000 9.1540000
> H   13.2740000 9.6050000 10.5480000
> H   10.6380000 12.6050000 14.4300000
> H   11.4490000 8.8140000 12.8980000
> H   9.4950000 12.4830000 12.1760000
> H   10.9150000 5.5570000  11.5430000
> H   10.4780000 5.1810000 9.7810000
> H   12.9720000 6.3180000 10.9000000
> H   12.5340000 6.0650000 9.1170000
> H   7.4400000 11.1920000 11.9150000
> H   7.3460000 9.6270000 11.9150000
> H   10.3840000 10.3760000 7.8020000
> H   10.2900000 8.8110000 7.8020000
> H   13.7380000 13.7150000 9.7250000
> H   11.8980000 10.4560000 14.9810000
> H   14.7540000  4.8430000 10.6420000
>
> CONSTRAINTS
>   36     1.0E-6
>   distance  3  14  1.38479
>   distance  14  5  1.32537
>   distance  5  15  1.31999
>   distance  15  4  1.37229
>   distance  4   3  1.35074
>   distance  6  16  1.38679
>   distance  16  8  1.32538
>   distance  8  17  1.32224
>   distance  17  7  1.37241
>   distance  7   6  1.35572
>   distance  9  19  1.26141
>   distance  9  18  1.24501
>   distance  9  10  1.46755
>   distance  10 11  1.52133
>   distance  11 12  1.53256
>   distance  12 13  1.51589
>   distance  13 21  1.26014
>   distance  13 22  1.23685
>   distance  10 20  1.22700
>   distance  23 36  0.96015
>   distance  23 35  0.95969
>   distance  24 37  0.95969
>   distance  24 38  0.96015
>   distance  1  39  1.07040
>   distance  14 25  1.00014
>   distance  4  26  1.07005
>   distance  5  27  1.06976
>   distance  6  40  1.09684
>   distance  16 28  1.00002
>   distance  7  29  1.07002
>   distance  8  30  1.06955
>   distance  11 31  1.07043
>   distance  11 32  1.07049
>   distance  12 33  1.06973
>   distance  12 34  1.07028
>   distance  21 41  0.96006
>
> K_POINTS {automatic}
> 10 10 10 0 0 0
>
> CELL_PARAMETERS {cubic}
> 40.000 0.0000 0.0000
> 0.0000 40.000 0.0000
> 0.0000 0.0000 40.000
>
> --
> Yu-Han Ho
> Research Assistant
> Institute of Atomic and Molecular Sciences(IAMS), lab503
> No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617, Taiwan
> Tel: 886-2-2362-0212
>
>
>
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>

-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com