[CPMD-list] linear response convergence
Silviu Zilberman
silviu at Princeton.EDU
Thu May 18 23:39:49 CEST 2006
Dear All,
I am having difficulties with converging a linear response EPR
calculation. The output file shows a nice trend in the first ~24 steps
and then it goes bananas for a few steps, and again relax back for
another ~25 steps, and again it goes wild, and so on and so forth. Below
is the input file and a sample of the output file, showing the strange
relaxation pattern.
I would like to understand some general issues related to linear
response calculations in cpmd:
1. In the &cpmd section of the input file, one can choose among several
wavefunction relaxation schemes. In the &resp section I found (in this
context) only keywords associated with conjugated gradient (CG) method.
Does it mean that the linear response equations are solved using CG
only? Is there a way of changing the linear response solver, i.e.
choosing among CG/DIIS/ODIIS etc.
2. Does the solver related keywords in the the &cpmd section affect in
any way the linear response solver? My impression was that the answer is
negative, but I couldn't find any support in the documentation.
3. What would be a safe choice for solver parameters in a
hard-to-converge linear response case?
Thanks in advance,
Silviu.
-------------------------------------------------------------------------------------------------------------------------
INPUT FILE:
&CPMD
LINEAR RESPONSE
RESTART ALL LATEST
ODIIS NO_RESET=10000
50
MAXSTEP
50000
REAL SPACE WFN KEEP
TRAJECTORY XYZ
FILEPATH
/pvfs/silviu/EPR_PDT_active
LSD
MAXCPUTIME
84600
&END
&SYSTEM
ANGSTROM
SYMMETRY
1
CELL
13.229425 1.0 1.0 0 0 0
CUTOFF
120.
CHARGE
-2
MULTIPLICITY
2
&END
&RESP
EPR
CG-ANALYTIC
20
CG-FACTOR
0.5
POLAK
&END
&ATOMS
...
&END
&DFT
NEWCODE
FUNCTIONAL PBE
&END
~
--------------------------------------------------------------------------------------------------
OUTPUT SAMPLE:
NFI GEMAX CNORM ETOT DETOT TCPU
1 2.673E-02 1.069E-03 -9.567327 0.000E+00 31.12
2 1.778E-02 5.631E-04 -20.946333 -1.138E+01 30.96
3 4.212E-02 4.452E-04 -25.160280 -4.214E+00 30.84
4 1.329E-02 3.687E-04 -26.147611 -9.873E-01 30.74
5 5.516E-02 3.500E-04 -27.747382 -1.600E+00 31.15
...
20 2.576E-02 1.330E-04 -32.751785 -5.649E-02 15.70
21 2.968E-02 1.277E-04 -32.855668 -1.039E-01 15.62
22 7.717E-02 1.334E-04 -32.990074 -1.344E-01 15.80
23 2.732E-01 2.534E-04 -32.764674 2.254E-01 15.85
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
24 9.625E-01 8.043E-04 -28.884552 3.880E+00 15.40
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
25 1.095E+00 9.057E-04 -27.736447 1.148E+00 15.73
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
26 3.732E-01 1.064E-03 -15.565331 1.217E+01 15.69
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
27 1.288E-01 1.241E-03 -7.387109 8.178E+00 15.69
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
28 4.272E-02 1.286E-03 -4.945204 2.442E+00 15.67
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
29 3.422E-02 1.024E-03 -11.282546 -6.337E+00 15.46
30 2.464E-02 8.404E-04 -15.520023 -4.237E+00 31.16
31 1.105E-01 5.431E-04 -21.932308 -6.412E+00 30.85
...
50 3.227E-02 7.415E-05 -33.751483 -5.836E-02 15.67
51 1.734E-01 1.433E-04 -33.693126 5.836E-02 15.83
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
52 9.213E-01 6.787E-04 -30.732247 2.961E+00 15.76
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
53 2.035E-01 1.027E-03 -16.623485 1.411E+01 15.55
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
54 4.672E-02 1.253E-03 -7.256545 9.367E+00 15.70
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 2.765E-02 1.309E-03 -4.406238 2.850E+00 15.54
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 2.678E-02 1.092E-03 -9.747606 -5.341E+00 15.60
57 2.437E-02 9.276E-04 -13.619305 -3.872E+00 30.87
58 1.939E-02 6.339E-04 -19.987832 -6.369E+00 30.66
...
76 5.210E-02 1.291E-04 -32.874233 -3.312E-02 15.40
77 1.008E-01 1.401E-04 -32.934226 -5.999E-02 15.73
78 3.452E-01 2.752E-04 -32.642049 2.922E-01 15.79
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
79 1.168E+00 8.544E-04 -28.265114 4.377E+00 15.65
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
80 1.365E-01 1.024E-03 -16.062734 1.220E+01 15.84
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
81 2.663E-02 1.267E-03 -6.712946 9.350E+00 15.27
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
82 2.794E-02 1.328E-03 -3.833265 2.880E+00 15.53
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
83 2.762E-02 1.150E-03 -8.294659 -4.461E+00 15.57
84 2.558E-02 1.007E-03 -11.744828 -3.450E+00 30.67
85 2.142E-02 7.436E-04 -17.628174 -5.883E+00 30.89
86 1.779E-02 5.562E-04 -21.692742 -4.065E+00 30.61
...
104 4.337E-02 1.476E-04 -32.442915 -1.033E-01 15.98
105 6.597E-02 1.448E-04 -32.587976 -1.451E-01 15.68
106 1.538E-01 1.681E-04 -32.629765 -4.179E-02 15.72
107 3.493E-01 2.684E-04 -32.416636 2.131E-01 15.27
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
108 8.023E-01 5.532E-04 -30.901476 1.515E+00 15.78
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
109 2.789E-02 1.021E-03 -15.889631 1.501E+01 15.61
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
110 2.685E-02 1.278E-03 -6.371853 9.518E+00 15.52
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
111 2.817E-02 1.344E-03 -3.394764 2.977E+00 15.68
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
112 2.829E-02 1.198E-03 -7.089160 -3.694E+00 15.68
113 2.659E-02 1.076E-03 -10.097598 -3.008E+00 30.78
114 2.313E-02 8.460E-04 -15.384771 -5.287E+00 30.93
115 2.007E-02 6.696E-04 -19.282503 -3.898E+00 31.04
116 1.732E-02 5.370E-04 -22.129955 -2.847E+00 30.73
...
132 7.387E-03 1.342E-04 -32.769759 -2.218E-01 15.66
133 1.433E-02 1.400E-04 -32.909981 -1.402E-01 15.74
134 3.300E-02 2.018E-04 -32.874210 3.577E-02 15.94
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
135 8.078E-02 4.084E-04 -32.182475 6.917E-01 15.73
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
136 2.281E-02 1.021E-03 -16.078260 1.610E+01 15.42
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
137 2.704E-02 1.286E-03 -6.231146 9.847E+00 15.71
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
138 2.835E-02 1.357E-03 -3.078491 3.153E+00 15.36
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
139 2.667E-02 1.238E-03 -6.116106 -3.038E+00 15.69
140 2.740E-02 1.135E-03 -8.693735 -2.578E+00 30.75
141 2.456E-02 9.380E-04 -13.337207 -4.643E+00 30.70
142 2.199E-02 7.780E-04 -16.961947 -3.625E+00 30.93
...
162 7.507E-02 1.724E-04 -32.511283 -5.945E-02 15.68
163 1.865E-01 2.824E-04 -32.273114 2.382E-01 15.60
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
164 4.672E-01 6.197E-04 -30.310529 1.963E+00 15.59
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
165 4.519E-02 1.023E-03 -15.791732 1.452E+01 15.76
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
166 2.708E-02 1.293E-03 -5.965534 9.826E+00 15.89
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
*** TOO MANY RESETS. EXITING.
...
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