[Pw_forum] Problems about vibration mode and minimization

[yhho]

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 ?
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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