Dear All,
I have compiled a copy of NWChem 6.0 with on our SGI Altex server, and I tried to run a NWPW tutorial job obtained from the following page
http://www.nwchem-sw.org/index.php/Plane-Wave_Density_Functional_Theory
I chose "NWPW Tutorial 5: Optimizing the Unit Cell and Geometry of Diamond" to check the NWPW module in my copy, and this job was supposed to converge in the 6th optimization cycle as it is shown.
The only different of my input from the the one shown in the tutorial is definition of "permanent_dir" and "scratch_dir" are removed. However, my calculation failed to converge within 40 optimization iterations.
Part of the output are given below, can anyone help me to figure out what is the problem ? Thanks a lot.
Regards,
Dominic Chien
I used the these compilers, MKL and MPI library to compile
CC=gcc
FC=ifort
MPI=mpt-2.04
MKL 10.2.0.013
This is the first iteration of my calculation
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.88357541 1.88401967 1.88308402
2 C 6.0000 -0.00008246 -0.00039948 1.88381307
3 C 6.0000 -0.00008905 1.88315026 0.00014969
4 C 6.0000 1.88325462 0.00001380 -0.00010021
5 C 6.0000 2.82514175 2.82520561 2.82555541
6 C 6.0000 0.94210694 0.94213554 2.82468173
7 C 6.0000 0.94154529 2.82542784 0.94150850
8 C 6.0000 2.82536182 0.94123718 0.94188317
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
1 -45.06493468 -7.2D-03 0.04795 0.01449 0.11787 0.39107 284.7
This is the result of the 6th cycle in my calculation
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.82723706 1.82729824 1.82705720
2 C 6.0000 0.00000990 -0.00005990 1.82729710
3 C 6.0000 -0.00000770 1.82706000 0.00002961
4 C 6.0000 1.82712035 0.00006237 -0.00002685
5 C 6.0000 2.74074475 2.74072927 2.74088332
6 C 6.0000 0.91366245 0.91369992 2.74065081
7 C 6.0000 0.91351325 2.74080620 0.91352781
8 C 6.0000 2.74078530 0.91348139 0.91365483
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
6 -45.07688298 -5.9D-08 0.00072 0.00041 0.00001 0.00003 643.3
Following is the final result of my job
--------
Step 40
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.82723137 1.82725492 1.82706722
2 C 6.0000 0.00002348 -0.00004480 1.82731800
3 C 6.0000 0.00000670 1.82703722 0.00004368
4 C 6.0000 1.82710444 0.00006880 0.00002764
5 C 6.0000 2.74071464 2.74073912 2.74084961
6 C 6.0000 0.91365030 0.91366721 2.74063091
7 C 6.0000 0.91350995 2.74079951 0.91347033
8 C 6.0000 2.74076657 0.91345935 0.91358173
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
40 -45.07688299 -9.7D-10 0.00186 0.00071 0.00001 0.00001 3243.6
ok ok
---------------------------------------------------------------
Failed to converge in maximum number of steps or available time
---------------------------------------------------------------
Following is the converged result of the 6th cycle for the tutorial
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
6 -45.07688304 -1.1D-07 0.00037 0.00021 0.00002 0.00003 174.5
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---------------- ---------- -------------- -------------- --------------
1 C 6.0000 1.82723789 1.82729813 1.82705440
2 C 6.0000 0.00000857 -0.00006053 1.82730027
3 C 6.0000 -0.00000584 1.82706061 0.00002852
4 C 6.0000 1.82712018 0.00006354 -0.00002544
5 C 6.0000 2.74074195 2.74072805 2.74088522
6 C 6.0000 0.91366407 0.91370055 2.74064976
7 C 6.0000 0.91351181 2.74080771 0.91352917
8 C 6.0000 2.74078843 0.91348115 0.91365446
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