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<DIV><FONT size=2>Dear all,</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>The vibration mode I got by QE has 6 figures
</FONT></DIV>
<DIV><FONT size=2>which are looks like rotation</FONT><FONT
size=2> mode in the first 3 figures.</FONT><FONT size=2>(the force
directions are the same)</FONT></DIV>
<DIV><FONT size=2>Is that really rotation mode?</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Besides, when I do minimization calaulation by
QE.</FONT></DIV>
<DIV><FONT size=2>It took very long time (ex. a week) and didn't converge
finally.</FONT></DIV>
<DIV><FONT size=2>I try to decrease the ecut, but the error appeared
soon.</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2><FONT color=#ff0000> from read_rho_xml
: error #
1<BR> dimensions do not match<BR></FONT></FONT></DIV>
<DIV><FONT size=2>Why can't I lower the ecut ?</FONT></DIV>
<DIV><FONT size=2>or how can I lower the cpu time ?</FONT></DIV>
<DIV><FONT size=2>Thanks a lot.</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>(my input file) </FONT></DIV>
<DIV><FONT size=2># self-consistent
calculation<BR> &control<BR> calculation
='relax',<BR> restart_mode ='restart',<BR>
prefix ='2FCT_TS',<BR> pseudo_dir =
'/usr1/yhho/espresso-4.0.3-ifort/pseudo/',<BR> outdir
='/usr1/yhho/yhho/QE-tmp/2FCT_prod/',<BR> /<BR> &system<BR>
ibrav =0,<BR> celldm(1) = 1.0D0,<BR> nat
=41,<BR> ntyp =6,<BR> ecutwfc =
30,<BR> ecutrho = 300.0,<BR> occupations
='smearing',<BR> degauss
=0.02,<BR>/<BR> &electrons<BR> conv_thr =
1.0e-08,<BR> mixing_beta =
0.7,<BR>/<BR>&ions<BR>
ion_dynamics='damp',<BR>
pot_extrapolation='second_order',<BR>
wfc_extrapolation='second_order',<BR>/<BR>ATOMIC_SPECIES<BR>C 12.01
C.pbe-van_ak.UPF<BR>N 14.01 N.pbe-van_ak.UPF<BR>Fe 55.85
Fe.pbe-sp-van_ak.UPF<BR>Cl 35.45 Cl.pbe-n-van.UPF<BR>O 16.00
O.pbe-van_ak.UPF<BR>H 1.008 H.pbe-van_ak.UPF<BR>ATOMIC_POSITIONS {
crystal }<BR>Fe 10.0000000 10.0000000 10.0000000<BR>Cl
8.3890000 11.8250000 9.6050000<BR>C 13.2570000 12.7630000
9.8150000<BR>C 11.9950000 12.3840000 9.5180000<BR>C
13.0600000 10.6050000 10.2340000<BR>C 11.3510000 10.6290000
14.0780000<BR>C 11.1000000 9.8180000 13.0210000<BR>C
10.0760000 11.7160000 12.6430000<BR>C 8.9880000 7.4510000
10.5150000<BR>C 10.4230000 7.1990000 10.3390000<BR>C
10.9810000 5.7930000 10.5010000<BR>C 12.4700000 5.7570000
10.1400000<BR>C 13.0560000 4.3600000 10.1940000<BR>N
13.9110000 11.6210000 10.2460000<BR>N 11.9030000 11.0380000
9.7690000<BR>N 10.6720000 11.8110000 13.8230000<BR>N
10.3170000 10.5180000 12.1380000<BR>O 8.2230000 6.5110000
10.8000000<BR>O 8.5500000 8.6200000 10.3340000<BR>O
11.1620000 8.1530000 10.1170000<BR>O 14.3020000 4.2220000
10.0660000<BR>O 12.3030000 3.4040000 10.4150000<BR>O
6.8400000 10.4430000 11.9150000<BR>O 9.7840000 9.6270000
7.8020000<BR>H 14.8710000 11.5710000 10.5220000<BR>H
11.2120000 13.0160000 9.1540000<BR>H 13.2740000 9.6050000
10.5480000<BR>H 10.6380000 12.6050000 14.4300000<BR>H
11.4490000 8.8140000 12.8980000<BR>H 9.4950000 12.4830000
12.1760000<BR>H 10.9150000 5.5570000
11.5430000<BR>H 10.4780000 5.1810000 9.7810000<BR>H
12.9720000 6.3180000 10.9000000<BR>H 12.5340000 6.0650000
9.1170000<BR>H 7.4400000 11.1920000 11.9150000<BR>H
7.3460000 9.6270000 11.9150000<BR>H 10.3840000 10.3760000
7.8020000<BR>H 10.2900000 8.8110000 7.8020000<BR>H
13.7380000 13.7150000 9.7250000<BR>H 11.8980000 10.4560000
14.9810000<BR>H 14.7540000 4.8430000 10.6420000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>CONSTRAINTS<BR> 36
1.0E-6<BR> distance 3 14 1.38479<BR>
distance 14 5 1.32537<BR> distance 5
15 1.31999<BR> distance 15 4 1.37229<BR>
distance 4 3 1.35074<BR> distance 6
16 1.38679<BR> distance 16 8 1.32538<BR>
distance 8 17 1.32224<BR> distance 17
7 1.37241<BR> distance 7 6 1.35572<BR>
distance 9 19 1.26141<BR> distance 9
18 1.24501<BR> distance 9 10 1.46755<BR>
distance 10 11 1.52133<BR> distance 11 12
1.53256<BR> distance 12 13 1.51589<BR> distance 13
21 1.26014<BR> distance 13 22 1.23685<BR>
distance 10 20 1.22700<BR> distance 23 36
0.96015<BR> distance 23 35 0.95969<BR> distance 24
37 0.95969<BR> distance 24 38 0.96015<BR>
distance 1 39 1.07040<BR> distance 14 25
1.00014<BR> distance 4 26 1.07005<BR>
distance 5 27 1.06976<BR> distance 6
40 1.09684<BR> distance 16 28 1.00002<BR>
distance 7 29 1.07002<BR> distance 8
30 1.06955<BR> distance 11 31 1.07043<BR>
distance 11 32 1.07049<BR> distance 12 33
1.06973<BR> distance 12 34 1.07028<BR> distance 21
41 0.96006</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>K_POINTS {automatic}<BR>10 10 10 0 0 0</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>CELL_PARAMETERS {cubic}<BR>40.000 0.0000 0.0000<BR>0.0000
40.000 0.0000<BR>0.0000 0.0000 40.000<BR></FONT></DIV>
<DIV><FONT size=2> </DIV></FONT>
<DIV><FONT size=2>--</FONT></DIV>
<DIV>
<DIV><FONT face=Arial size=2></FONT></DIV><FONT face=Arial size=2>Yu-Han
Ho</FONT></DIV>
<DIV>
<DIV><FONT face=Arial size=2>Research Assistant</FONT></DIV>
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