[Pw_forum] Problems about vibration mode and minimization
Duy Le
ttduyle at gmail.com
Fri Jun 3 15:50:10 CEST 2011
2011/6/3 yhho <yhho at pub.iams.sinica.edu.tw>:
> 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 ?
Of course you can but not together with restart_mode ='restart'
> or how can I lower the cpu time ?
you can also consider to change ion_dynamics if your calculation
experiences too many iterations.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
> 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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