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
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
