[CPMD-list] 143 steps too long?
Matt wagner
mattwagner at hotmail.com
Tue Aug 23 16:23:03 CEST 2005
I am doing single point calculation for density minimization on BH4,
cation. Everything worked fined, but took 143 steps to complete. Is this
too long? Incorrect? I first used ODIIS and it took more than 1000 steps
for wavefunction optimization. When I used PCG Minimizer, that is when I
got it down to 143 steps. This was all done using the Vanderbelt
psuedopotential. The manual says that steps larger than 100 is to be
considered slow. Does slow mean inaccurate in this case? Any suggestions
would be greatly appreciated. Below is my input file:
Matt Wagner
Cleveland State University
Chemistry Dept.
mattwagner at hotmail.com
&CPMD
WAVEFUNCTION OPTIMIZATION
PCG MINIMIZE
TIMESTEP
20
&END
&DFT
FUNCTIONAL PBE
&END
&SYSTEM
SYMMETRY
0
CHARGE
1.0
CELL
40.0000000 1.0000000 1.0000000 0.0 0.0 0.0
CUTOFF
80
&END
&ATOMS
*H_MT_PBE.psp KLEINMAN-BYLANDER
LMAX=S
15
10.2206634 20.0283459 17.1559610
10.1261771 16.8725020 17.1559610
14.6615216 19.6881951 13.7922472
21.9369701 21.3700520 18.4409753
22.6928608 16.6268375 21.2566684
20.3118049 21.1999766 23.9211833
20.8220312 18.1008245 24.9794303
16.7780157 17.9118518 24.0912587
25.9053965 19.3480442 19.8960650
26.1510610 23.3731625 21.3511547
24.6959713 19.6692978 25.4707593
27.9651988 16.6646321 25.4518620
29.4958776 20.3307022 26.2077528
29.8738229 20.1228322 23.0141144
28.0029933 22.7684499 24.5636904
*O_MT_PBE.psp KLEINMAN-BYLANDER
LMAX=P
3
18.9889961 20.7653394 14.0568090
24.4881013 22.5983745 21.3133602
26.7179791 16.7024266 24.1101560
*C_MT_PBE.psp KLEINMAN-BYLANDER
LMAX=P
9
13.7166581 18.3464890 17.3071392
17.8929545 19.7826814 15.8709468
18.8189207 18.9512016 18.2331054
17.0614747 18.5165644 20.1039350
22.2393264 18.6299480 21.2377711
20.3307022 19.2157633 23.3353679
24.7904576 19.9527568 21.5212301
26.0943692 19.2913524 24.0156696
28.5321169 20.7842367 24.4314095
*N_MT_PBE.psp KLEINMAN-BYLANDER
LMAX=P
5
14.5292407 17.9874409 19.6315033
11.1277323 18.4220781 16.8158102
15.3229260 19.2157633 15.5307959
21.3322575 19.5748115 18.8000234
17.8929545 18.2142081 22.5416827
&END
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