err with dimer calculation
Posted: Mon Sep 03, 2007 8:35 am
Hi,
I have carried out the dimer calculation. I found that during the total process, the obtained strcuture in the XDATCAR is alway the same one. Again, the DIMCAR file is empty. Why did this err occur?
The INCAR is as follows:
SYSTEM=Pt(111)_topa
ENCUT=420
ENAUG=700
ISTART=1;ICHARG=2
ISMEAR=2; SIGMA=0.2
ISYM=0
NSW=600
POTIM=0.0
IBRION=3
ICHAIN=2
ISYM=0
DdR=0.005
DRotMax=4
DFNMin=0.01
DFNMax=1.0
IPOT=2
EDIFF=1E-7
EDIFFG=-1E-3
PREC=Norm
LWAVE=.FALSE.
LCHARG=.FALSE.
The MODECAR is below,
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.4662793845E-03 -1.5111200104E-02 6.2663588969E-05
-1.2603242714E-03 -8.4566141323E-03 3.2724688177E-03
7.8409620525E-03 -1.0737800800E-02 3.3104141994E-03
3.8507874648E-03 -1.3317651477E-02 4.7514099889E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0083522062E-02 -1.4117596144E-02 2.7167467295E-02
-6.3878547785E-03 -3.7290236594E-02 3.4051131609E-04
-1.0878058493E-03 -4.8337565856E-02 -5.6503388516E-03
5.0248711050E-03 -2.7421336489E-02 7.6689783878E-03
2.8917967399E-02 7.3008245660E-03 1.6578801080E-02
2.2538398908E-01 9.0147327814E-01 -3.3393321335E-01
-4.7662756075E-02 -4.0976251907E-02 6.9152102212E-02
-8.4538200525E-03 7.8565844781E-02 -4.6911357615E-02
I look forward to your reply, thank you
I have carried out the dimer calculation. I found that during the total process, the obtained strcuture in the XDATCAR is alway the same one. Again, the DIMCAR file is empty. Why did this err occur?
The INCAR is as follows:
SYSTEM=Pt(111)_topa
ENCUT=420
ENAUG=700
ISTART=1;ICHARG=2
ISMEAR=2; SIGMA=0.2
ISYM=0
NSW=600
POTIM=0.0
IBRION=3
ICHAIN=2
ISYM=0
DdR=0.005
DRotMax=4
DFNMin=0.01
DFNMax=1.0
IPOT=2
EDIFF=1E-7
EDIFFG=-1E-3
PREC=Norm
LWAVE=.FALSE.
LCHARG=.FALSE.
The MODECAR is below,
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.4662793845E-03 -1.5111200104E-02 6.2663588969E-05
-1.2603242714E-03 -8.4566141323E-03 3.2724688177E-03
7.8409620525E-03 -1.0737800800E-02 3.3104141994E-03
3.8507874648E-03 -1.3317651477E-02 4.7514099889E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0083522062E-02 -1.4117596144E-02 2.7167467295E-02
-6.3878547785E-03 -3.7290236594E-02 3.4051131609E-04
-1.0878058493E-03 -4.8337565856E-02 -5.6503388516E-03
5.0248711050E-03 -2.7421336489E-02 7.6689783878E-03
2.8917967399E-02 7.3008245660E-03 1.6578801080E-02
2.2538398908E-01 9.0147327814E-01 -3.3393321335E-01
-4.7662756075E-02 -4.0976251907E-02 6.9152102212E-02
-8.4538200525E-03 7.8565844781E-02 -4.6911357615E-02
I look forward to your reply, thank you