Segmentation Fault
Clicked A Few Times
12:20:11 PM PST - Mon, Feb 15th 2016
Hi,

I'm trying to run a DFT single point calculation for 95 atoms Silicon cluster using cgmin on 640 processors. I end up getting the following error message.

534:Segmentation Violation error, status=: 11
(rank:534 hostname:nyx5727.arc-ts.umich.edu pid:19022):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0



The input script is as follows:


start Si_2x2x2_pc3_QC_scratch

title "Si 2x2x2 QC scratch in pc-3 basis set"



memory total 4000 mb 

geometry units au

  Si	-10.26	-10.26	-10.26

  Si	0	-10.26	-10.26

  Si	10.26	-10.26	-10.26

  Si	-5.13	-5.13	-10.26

  Si	5.13	-5.13	-10.26

  Si	-10.26	0	-10.26

  Si	0	0	-10.26

  Si	10.26	0	-10.26

  Si	-5.13	5.13	-10.26

  Si	5.13	5.13	-10.26

  Si	-10.26	10.26	-10.26

  Si	0	10.26	-10.26

  Si	10.26	10.26	-10.26

  Si	-5.13	-10.26	-5.13

  Si	5.13	-10.26	-5.13

  Si	-10.26	-5.13	-5.13

  Si	0	-5.13	-5.13

  Si	10.26	-5.13	-5.13

  Si	-5.13	0	-5.13

  Si	5.13	0	-5.13

  Si	-10.26	5.13	-5.13

  Si	0	5.13	-5.13

  Si	10.26	5.13	-5.13

  Si	-5.13	10.26	-5.13

  Si	5.13	10.26	-5.13

  Si	-10.26	-10.26	0

  Si	0	-10.26	0

  Si	10.26	-10.26	0

  Si	-5.13	-5.13	0

  Si	5.13	-5.13	0

  Si	-10.26	0	0

  Si	0	0	0

  Si	10.26	0	0

  Si	-5.13	5.13	0

  Si	5.13	5.13	0

  Si	-10.26	10.26	0

  Si	0	10.26	0

  Si	10.26	10.26	0

  Si	-5.13	-10.26	5.13

  Si	5.13	-10.26	5.13

  Si	-10.26	-5.13	5.13

  Si	0	-5.13	5.13

  Si	10.26	-5.13	5.13

  Si	-5.13	0	5.13

  Si	5.13	0	5.13

  Si	-10.26	5.13	5.13

  Si	0	5.13	5.13

  Si	10.26	5.13	5.13

  Si	-5.13	10.26	5.13

  Si	5.13	10.26	5.13

  Si	-10.26	-10.26	10.26

  Si	0	-10.26	10.26

  Si	10.26	-10.26	10.26

  Si	-5.13	-5.13	10.26

  Si	5.13	-5.13	10.26

  Si	-10.26	0	10.26

  Si	0	0	10.26

  Si	10.26	0	10.26

  Si	-5.13	5.13	10.26

  Si	5.13	5.13	10.26

  Si	-10.26	10.26	10.26

  Si	0	10.26	10.26

  Si	10.26	10.26	10.26

  Si	-2.565	-2.565	-2.565

  Si	-2.565	-2.565	7.695

  Si	-2.565	7.695	-2.565

  Si	-2.565	7.695	7.695

  Si	7.695	-2.565	-2.565

  Si	7.695	-2.565	7.695

  Si	7.695	7.695	-2.565

  Si	7.695	7.695	7.695

  Si	-2.565	-7.695	-7.695

  Si	-2.565	-7.695	2.565

  Si	-2.565	2.565	-7.695

  Si	-2.565	2.565	2.565

  Si	7.695	-7.695	-7.695

  Si	7.695	-7.695	2.565

  Si	7.695	2.565	-7.695

  Si	7.695	2.565	2.565

  Si	-7.695	-2.565	-7.695

  Si	-7.695	-2.565	2.565

  Si	-7.695	7.695	-7.695

  Si	-7.695	7.695	2.565

  Si	2.565	-2.565	-7.695

  Si	2.565	-2.565	2.565

  Si	2.565	7.695	-7.695

  Si	2.565	7.695	2.565

  Si	-7.695	-7.695	-2.565

  Si	-7.695	-7.695	7.695

  Si	-7.695	2.565	-2.565

  Si	-7.695	2.565	7.695

  Si	2.565	-7.695	-2.565

  Si	2.565	-7.695	7.695

  Si	2.565	2.565	-2.565

  Si	2.565	2.565	7.695

end



basis

  Si library pc-3 

end



dft

 xc slater 1.0 perdew81 1.0

 iterations 100

 direct

 convergence density 1.0e-6

 mult 1

 cgmin

 decomp

 print "convergence" "final vectors analysis" 

end



task dft energy

print "total time" "ma stats"

Forum Vet
12:48:07 PM PST - Mon, Feb 15th 2016
Bikasha
It's hard to tell what caused your crash. Could you provide a few more lines of the end of your output file?

Anyhow, I would recommend the following changes to your input file
1) add spherical to your basis set line to reduce the number of linear dependencies
2) add the smear keyword to you dft input section since your molecule is likely to have plenty of close energy levels
3) remove cgmin since the default diis solver is likely to be more effective

Clicked A Few Times
12:55:43 PM PST - Wed, Feb 24th 2016
Thanks Edoapra,

Sorry for the late response. It took me a while to get 640 processors' allocation to test it out. I was able to overcome the previous error by using DIIS and ARMCI_DEFAULT_SHMMAX = 48000 ( I have 24 cores per node with 128 GB, which makes per core availability to be 5.3 GB.

Now I have moved to a larger cluster (280 atoms Silicon).

Here is my input script.

start Si_3x3x3_pc3_QC_scratch

title "Si 3x3x3 QC scratch in pc-3 basis set"



memory total 4000 mb

geometry units au

 Si	-15.39	-15.39	-15.39

 Si	-5.13	-15.39	-15.39

 Si	5.13	-15.39	-15.39

 Si	15.39	-15.39	-15.39

 Si	-10.26	-10.26	-15.39

 Si	0	-10.26	-15.39

 Si	10.26	-10.26	-15.39

 Si	-15.39	-5.13	-15.39

 Si	-5.13	-5.13	-15.39

 Si	5.13	-5.13	-15.39

 Si	15.39	-5.13	-15.39

 Si	-10.26	0	-15.39

 Si	0	0	-15.39

 Si	10.26	0	-15.39

 Si	-15.39	5.13	-15.39

 Si	-5.13	5.13	-15.39

 Si	5.13	5.13	-15.39

 Si	15.39	5.13	-15.39

 Si	-10.26	10.26	-15.39

 Si	0	10.26	-15.39

 Si	10.26	10.26	-15.39

 Si	-15.39	15.39	-15.39

 Si	-5.13	15.39	-15.39

 Si	5.13	15.39	-15.39

 Si	15.39	15.39	-15.39

 Si	-10.26	-15.39	-10.26

 Si	0	-15.39	-10.26

 Si	10.26	-15.39	-10.26

 Si	-15.39	-10.26	-10.26

 Si	-5.13	-10.26	-10.26

 Si	5.13	-10.26	-10.26

 Si	15.39	-10.26	-10.26

 Si	-10.26	-5.13	-10.26

 Si	0	-5.13	-10.26

 Si	10.26	-5.13	-10.26

 Si	-15.39	0	-10.26

 Si	-5.13	0	-10.26

 Si	5.13	0	-10.26

 Si	15.39	0	-10.26

 Si	-10.26	5.13	-10.26

 Si	0	5.13	-10.26

 Si	10.26	5.13	-10.26

 Si	-15.39	10.26	-10.26

 Si	-5.13	10.26	-10.26

 Si	5.13	10.26	-10.26

 Si	15.39	10.26	-10.26

 Si	-10.26	15.39	-10.26

 Si	0	15.39	-10.26

 Si	10.26	15.39	-10.26

 Si	-15.39	-15.39	-5.13

 Si	-5.13	-15.39	-5.13

 Si	5.13	-15.39	-5.13

 Si	15.39	-15.39	-5.13

 Si	-10.26	-10.26	-5.13

 Si	0	-10.26	-5.13

 Si	10.26	-10.26	-5.13

 Si	-15.39	-5.13	-5.13

 Si	-5.13	-5.13	-5.13

 Si	5.13	-5.13	-5.13

 Si	15.39	-5.13	-5.13

 Si	-10.26	0	-5.13

 Si	0	0	-5.13

 Si	10.26	0	-5.13

 Si	-15.39	5.13	-5.13

 Si	-5.13	5.13	-5.13

 Si	5.13	5.13	-5.13

 Si	15.39	5.13	-5.13

 Si	-10.26	10.26	-5.13

 Si	0	10.26	-5.13

 Si	10.26	10.26	-5.13

 Si	-15.39	15.39	-5.13

 Si	-5.13	15.39	-5.13

 Si	5.13	15.39	-5.13

 Si	15.39	15.39	-5.13

 Si	-10.26	-15.39	0

 Si	0	-15.39	0

 Si	10.26	-15.39	0

 Si	-15.39	-10.26	0

 Si	-5.13	-10.26	0

 Si	5.13	-10.26	0

 Si	15.39	-10.26	0

 Si	-10.26	-5.13	0

 Si	0	-5.13	0

 Si	10.26	-5.13	0

 Si	-15.39	0	0

 Si	-5.13	0	0

 Si	5.13	0	0

 Si	15.39	0	0

 Si	-10.26	5.13	0

 Si	0	5.13	0

 Si	10.26	5.13	0

 Si	-15.39	10.26	0

 Si	-5.13	10.26	0

 Si	5.13	10.26	0

 Si	15.39	10.26	0

 Si	-10.26	15.39	0

 Si	0	15.39	0

 Si	10.26	15.39	0

 Si	-15.39	-15.39	5.13

 Si	-5.13	-15.39	5.13

 Si	5.13	-15.39	5.13

 Si	15.39	-15.39	5.13

 Si	-10.26	-10.26	5.13

 Si	0	-10.26	5.13

 Si	10.26	-10.26	5.13

 Si	-15.39	-5.13	5.13

 Si	-5.13	-5.13	5.13

 Si	5.13	-5.13	5.13

 Si	15.39	-5.13	5.13

 Si	-10.26	0	5.13

 Si	0	0	5.13

 Si	10.26	0	5.13

 Si	-15.39	5.13	5.13

 Si	-5.13	5.13	5.13

 Si	5.13	5.13	5.13

 Si	15.39	5.13	5.13

 Si	-10.26	10.26	5.13

 Si	0	10.26	5.13

 Si	10.26	10.26	5.13

 Si	-15.39	15.39	5.13

 Si	-5.13	15.39	5.13

 Si	5.13	15.39	5.13

 Si	15.39	15.39	5.13

 Si	-10.26	-15.39	10.26

 Si	0	-15.39	10.26

 Si	10.26	-15.39	10.26

 Si	-15.39	-10.26	10.26

 Si	-5.13	-10.26	10.26

 Si	5.13	-10.26	10.26

 Si	15.39	-10.26	10.26

 Si	-10.26	-5.13	10.26

 Si	0	-5.13	10.26

 Si	10.26	-5.13	10.26

 Si	-15.39	0	10.26

 Si	-5.13	0	10.26

 Si	5.13	0	10.26

 Si	15.39	0	10.26

 Si	-10.26	5.13	10.26

 Si	0	5.13	10.26

 Si	10.26	5.13	10.26

 Si	-15.39	10.26	10.26

 Si	-5.13	10.26	10.26

 Si	5.13	10.26	10.26

 Si	15.39	10.26	10.26

 Si	-10.26	15.39	10.26

 Si	0	15.39	10.26

 Si	10.26	15.39	10.26

 Si	-15.39	-15.39	15.39

 Si	-5.13	-15.39	15.39

 Si	5.13	-15.39	15.39

 Si	15.39	-15.39	15.39

 Si	-10.26	-10.26	15.39

 Si	0	-10.26	15.39

 Si	10.26	-10.26	15.39

 Si	-15.39	-5.13	15.39

 Si	-5.13	-5.13	15.39

 Si	5.13	-5.13	15.39

 Si	15.39	-5.13	15.39

 Si	-10.26	0	15.39

 Si	0	0	15.39

 Si	10.26	0	15.39

 Si	-15.39	5.13	15.39

 Si	-5.13	5.13	15.39

 Si	5.13	5.13	15.39

 Si	15.39	5.13	15.39

 Si	-10.26	10.26	15.39

 Si	0	10.26	15.39

 Si	10.26	10.26	15.39

 Si	-15.39	15.39	15.39

 Si	-5.13	15.39	15.39

 Si	5.13	15.39	15.39

 Si	15.39	15.39	15.39

 Si	-7.695	-7.695	-7.695

 Si	-7.695	-7.695	2.565

 Si	-7.695	-7.695	12.825

 Si	-7.695	2.565	-7.695

 Si	-7.695	2.565	2.565

 Si	-7.695	2.565	12.825

 Si	-7.695	12.825	-7.695

 Si	-7.695	12.825	2.565

 Si	-7.695	12.825	12.825

 Si	2.565	-7.695	-7.695

 Si	2.565	-7.695	2.565

 Si	2.565	-7.695	12.825

 Si	2.565	2.565	-7.695

 Si	2.565	2.565	2.565

 Si	2.565	2.565	12.825

 Si	2.565	12.825	-7.695

 Si	2.565	12.825	2.565

 Si	2.565	12.825	12.825

 Si	12.825	-7.695	-7.695

 Si	12.825	-7.695	2.565

 Si	12.825	-7.695	12.825

 Si	12.825	2.565	-7.695

 Si	12.825	2.565	2.565

 Si	12.825	2.565	12.825

 Si	12.825	12.825	-7.695

 Si	12.825	12.825	2.565

 Si	12.825	12.825	12.825

 Si	-7.695	-12.825	-12.825

 Si	-7.695	-12.825	-2.565

 Si	-7.695	-12.825	7.695

 Si	-7.695	-2.565	-12.825

 Si	-7.695	-2.565	-2.565

 Si	-7.695	-2.565	7.695

 Si	-7.695	7.695	-12.825

 Si	-7.695	7.695	-2.565

 Si	-7.695	7.695	7.695

 Si	2.565	-12.825	-12.825

 Si	2.565	-12.825	-2.565

 Si	2.565	-12.825	7.695

 Si	2.565	-2.565	-12.825

 Si	2.565	-2.565	-2.565

 Si	2.565	-2.565	7.695

 Si	2.565	7.695	-12.825

 Si	2.565	7.695	-2.565

 Si	2.565	7.695	7.695

 Si	12.825	-12.825	-12.825

 Si	12.825	-12.825	-2.565

 Si	12.825	-12.825	7.695

 Si	12.825	-2.565	-12.825

 Si	12.825	-2.565	-2.565

 Si	12.825	-2.565	7.695

 Si	12.825	7.695	-12.825

 Si	12.825	7.695	-2.565

 Si	12.825	7.695	7.695

 Si	-12.825	-7.695	-12.825

 Si	-12.825	-7.695	-2.565

 Si	-12.825	-7.695	7.695

 Si	-12.825	2.565	-12.825

 Si	-12.825	2.565	-2.565

 Si	-12.825	2.565	7.695

 Si	-12.825	12.825	-12.825

 Si	-12.825	12.825	-2.565

 Si	-12.825	12.825	7.695

 Si	-2.565	-7.695	-12.825

 Si	-2.565	-7.695	-2.565

 Si	-2.565	-7.695	7.695

 Si	-2.565	2.565	-12.825

 Si	-2.565	2.565	-2.565

 Si	-2.565	2.565	7.695

 Si	-2.565	12.825	-12.825

 Si	-2.565	12.825	-2.565

 Si	-2.565	12.825	7.695

 Si	7.695	-7.695	-12.825

 Si	7.695	-7.695	-2.565

 Si	7.695	-7.695	7.695

 Si	7.695	2.565	-12.825

 Si	7.695	2.565	-2.565

 Si	7.695	2.565	7.695

 Si	7.695	12.825	-12.825

 Si	7.695	12.825	-2.565

 Si	7.695	12.825	7.695

 Si	-12.825	-12.825	-7.695

 Si	-12.825	-12.825	2.565

 Si	-12.825	-12.825	12.825

 Si	-12.825	-2.565	-7.695

 Si	-12.825	-2.565	2.565

 Si	-12.825	-2.565	12.825

 Si	-12.825	7.695	-7.695

 Si	-12.825	7.695	2.565

 Si	-12.825	7.695	12.825

 Si	-2.565	-12.825	-7.695

 Si	-2.565	-12.825	2.565

 Si	-2.565	-12.825	12.825

 Si	-2.565	-2.565	-7.695

 Si	-2.565	-2.565	2.565

 Si	-2.565	-2.565	12.825

 Si	-2.565	7.695	-7.695

 Si	-2.565	7.695	2.565

 Si	-2.565	7.695	12.825

 Si	7.695	-12.825	-7.695

 Si	7.695	-12.825	2.565

 Si	7.695	-12.825	12.825

 Si	7.695	-2.565	-7.695

 Si	7.695	-2.565	2.565

 Si	7.695	-2.565	12.825

 Si	7.695	7.695	-7.695

 Si	7.695	7.695	2.565

 Si	7.695	7.695	12.825

end



basis spherical

  Si library pc-3 file /opt/nwchem/data/libraries/ 

end



dft

 xc slater 1.0 perdew81 1.0

 iterations 100

 direct

 convergence density 1.0e-6

 mult 1

 decomp

 smear 0.002

 print "convergence" "final vectors analysis" 

end



task dft energy

print "total time" "ma stats"


While running it on 960 processors I'm getting the following error:


1: WARNING:armci_set_mem_offset: offset changed 24435412992 to 24558231552
697: WARNING:armci_set_mem_offset: offset changed -734643781632 to -734525075456
361: WARNING:armci_set_mem_offset: offset changed -65125773312 to -65007108096
745: WARNING:armci_set_mem_offset: offset changed -405684514816 to -405565816832
291: WARNING:armci_set_mem_offset: offset changed 413424697344 to 413543346176
319: WARNING:armci_set_mem_offset: offset changed -141358018560 to -141239353344
241: WARNING:armci_set_mem_offset: offset changed 19755319296 to 19873976320
529: WARNING:armci_set_mem_offset: offset changed -387992182784 to -387873492992
459: WARNING:armci_set_mem_offset: offset changed 548066770944 to 548185444352
769: WARNING:armci_set_mem_offset: offset changed 17979842560 to 18098483200
771: WARNING:armci_set_mem_offset: offset changed -77830660096 to -77712019456

------------------------------------------------------------------------

movecs_write: ma failed               17920

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

  303:  task dft energy

------------------------------------------------------------------------

------------------------------------------------------------------------

------------------------------------------------------------------------


Last System Error Message from Task 0:: Inappropriate ioctl for device
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000007, 17920) - process 0
srun: First task exited 30s ago
srun: tasks 1-39: running
srun: task 0: exited
srun: Terminating job step 1655055.5
[mpiexec@comet-11-04.sdsc.edu] control_cb (pm/pmiserv/pmiserv_cb.c:200): assert (!closed) failed
[mpiexec@comet-11-04.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status
[mpiexec@comet-11-04.sdsc.edu] HYD_pmci_wait_for_completion (pm/pmiserv/pmiserv_pmci.c:198): error waiting for event
[mpiexec@comet-11-04.sdsc.edu] main (ui/mpich/mpiexec.c:344): process manager error waiting for completion


Any idea what might be causing it?

Forum Vet
5:14:54 PM PST - Wed, Feb 24th 2016
You are running out of MA memory

Change the memory line from

memory total 4000 mb

to

memory stack 2500 mb heap 200 mb global 1300 mb

Clicked A Few Times
5:38:40 AM PST - Fri, Feb 26th 2016
Hi Edoapra,

Thanks for the reply.

I tried changing the memory line. When I tried with cgmin, I ended up with the following error:


----------------------------------------------

        Quadratically convergent ROKS



Convergence threshold     :          5.000E-04

Maximum no. of iterations :          100

Final Fock-matrix accuracy:          1.000E-10

----------------------------------------------



Warning: symmetry breaking in RKS:   8.796349102936932E-003



Grid_pts file          = ./Si_3x3x3_pc3_QC_scratch.gridpts.000

Record size in doubles =  12289        No. of grid_pts per rec  =   3070

Max. records in memory =      2        Max. recs in file   =   1190114



Grid integrated density:     710.484612527022

Requested integration accuracy:   0.10E-05
552: error ival=4
(rank:552 hostname:comet-23-29.sdsc.edu pid:32385):ARMCI DASSERT fail. ../../ga-5-4/armci/src/devices/openib/openib.c:armci_call_data_server():2209 cond:(pdscr->status==IBV_WC_SUCCESS)
720: error ival=4
(rank:720 hostname:comet-23-67.sdsc.edu pid:20489):ARMCI DASSERT fail. ../../ga-5-4/armci/src/devices/openib/openib.c:armci_call_data_server():2209 cond:(pdscr->status==IBV_WC_SUCCESS)
0: error ival=4
(rank:0 hostname:comet-05-40.sdsc.edu pid:5030):ARMCI DASSERT fail. ../../ga-5-4/armci/src/devices/openib/openib.c:armci_call_data_server():2209 cond:(pdscr->status==IBV_WC_SUCCESS)

Last System Error Message from Task 552:: Cannot allocate memory
Last System Error Message from Task 720:: Cannot allocate memory
Last System Error Message from Task 0:: Cannot allocate memory
[cli_552]: aborting job:
application called MPI_Abort(comm=0x84000007, 1) - process 552
[cli_720]: aborting job:
application called MPI_Abort(comm=0x84000007, 1) - process 720
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000007, 1) - process 0
[proxy:0:22@comet-23-09.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:22@comet-23-09.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): [proxy:0:37@comet-29-30.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:37@comet-29-30.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status
[proxy:0:37@comet-29-30.sdsc.edu] [proxy:0:15@comet-17-35.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:15@comet-17-35.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status
[proxy:0:15@comet-17-35.sdsc.edu] [proxy:0:2@comet-05-61.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:2@comet-05-61.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status
[proxy:0:16@comet-17-37.sdsc.edu] HYD_pmcd_pmip_control_cmd_cb (pm/pmiserv/pmip_cb.c:912): assert (!closed) failed
[proxy:0:16@comet-17-37.sdsc.edu] HYDT_dmxu_poll_wait_for_event (tools/demux/demux_poll.c:76): callback returned error status


Upon using diis the energies and densities diverge:

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

---------------- ----- ----------------- --------- --------- ---------  ------

d= 0,ls=0.0,diis     1 -76044.5016773451 -4.92D+05  4.84D+01  1.30D+04  4179.5

Grid integrated density:  434691.658237290860

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi=  0.06909 T*S= -3.60E-03 nel(1)= 3920.00 nel(

d= 0,ls=0.0,diis     2****************** -1.12D+06  1.98D-03  1.63D+09  6614.6

Grid integrated density:  434698.882554728945

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi=  0.06909 T*S= -3.60E-03 nel(1)= 3920.00 nel(

d= 0,ls=0.0,diis     3****************** -2.30D+01  1.33D-03  1.63D+09  9043.2


I'm using a medium grid. The grid integrated density should be close to 3920 but it's off by two orders of magnitude.

What would be your suggestion to make cgmin work or diis converge?

Regards,
Bikash

Forum Vet
12:31:01 PM PST - Fri, Feb 26th 2016
This is the input file I would use

start Si_2x2x2_pc3_QC_scratch
 title "Si 2x2x2 QC scratch in def2-SVP basis set plus CD fitting"
 
 memory heap 200 mb stack 2500 mb global 500 mb 
 geometry units au
   Si	-10.26	-10.26	-10.26
   Si	0	-10.26	-10.26
   Si	10.26	-10.26	-10.26
   Si	-5.13	-5.13	-10.26
   Si	5.13	-5.13	-10.26
   Si	-10.26	0	-10.26
   Si	0	0	-10.26
   Si	10.26	0	-10.26
   Si	-5.13	5.13	-10.26
   Si	5.13	5.13	-10.26
   Si	-10.26	10.26	-10.26
   Si	0	10.26	-10.26
   Si	10.26	10.26	-10.26
   Si	-5.13	-10.26	-5.13
   Si	5.13	-10.26	-5.13
   Si	-10.26	-5.13	-5.13
   Si	0	-5.13	-5.13
   Si	10.26	-5.13	-5.13
   Si	-5.13	0	-5.13
   Si	5.13	0	-5.13
   Si	-10.26	5.13	-5.13
   Si	0	5.13	-5.13
   Si	10.26	5.13	-5.13
   Si	-5.13	10.26	-5.13
   Si	5.13	10.26	-5.13
   Si	-10.26	-10.26	0
   Si	0	-10.26	0
   Si	10.26	-10.26	0
   Si	-5.13	-5.13	0
   Si	5.13	-5.13	0
   Si	-10.26	0	0
   Si	0	0	0
   Si	10.26	0	0
   Si	-5.13	5.13	0
   Si	5.13	5.13	0
   Si	-10.26	10.26	0
   Si	0	10.26	0
   Si	10.26	10.26	0
   Si	-5.13	-10.26	5.13
   Si	5.13	-10.26	5.13
   Si	-10.26	-5.13	5.13
   Si	0	-5.13	5.13
   Si	10.26	-5.13	5.13
   Si	-5.13	0	5.13
   Si	5.13	0	5.13
   Si	-10.26	5.13	5.13
   Si	0	5.13	5.13
   Si	10.26	5.13	5.13
   Si	-5.13	10.26	5.13
   Si	5.13	10.26	5.13
   Si	-10.26	-10.26	10.26
   Si	0	-10.26	10.26
   Si	10.26	-10.26	10.26
   Si	-5.13	-5.13	10.26
   Si	5.13	-5.13	10.26
   Si	-10.26	0	10.26
   Si	0	0	10.26
   Si	10.26	0	10.26
   Si	-5.13	5.13	10.26
   Si	5.13	5.13	10.26
   Si	-10.26	10.26	10.26
   Si	0	10.26	10.26
   Si	10.26	10.26	10.26
   Si	-2.565	-2.565	-2.565
   Si	-2.565	-2.565	7.695
   Si	-2.565	7.695	-2.565
   Si	-2.565	7.695	7.695
   Si	7.695	-2.565	-2.565
   Si	7.695	-2.565	7.695
   Si	7.695	7.695	-2.565
   Si	7.695	7.695	7.695
   Si	-2.565	-7.695	-7.695
   Si	-2.565	-7.695	2.565
   Si	-2.565	2.565	-7.695
   Si	-2.565	2.565	2.565
   Si	7.695	-7.695	-7.695
   Si	7.695	-7.695	2.565
   Si	7.695	2.565	-7.695
   Si	7.695	2.565	2.565
   Si	-7.695	-2.565	-7.695
   Si	-7.695	-2.565	2.565
   Si	-7.695	7.695	-7.695
   Si	-7.695	7.695	2.565
   Si	2.565	-2.565	-7.695
   Si	2.565	-2.565	2.565
   Si	2.565	7.695	-7.695
   Si	2.565	7.695	2.565
   Si	-7.695	-7.695	-2.565
   Si	-7.695	-7.695	7.695
   Si	-7.695	2.565	-2.565
   Si	-7.695	2.565	7.695
   Si	2.565	-7.695	-2.565
   Si	2.565	-7.695	7.695
   Si	2.565	2.565	-2.565
   Si	2.565	2.565	7.695
 end

 basis "ao basis" spherical
  si s
  6903.7118686      .13373962995E-02
  1038.4346419      .99966546241E-02
  235.87581480      .44910165101E-01
  66.069385169      .11463638540
  20.247945761      .10280063858
  si  s
  34.353481730      .70837285010E-01
  3.6370788192     -.43028836252
  1.4002048599     -.41382774969
  si  s
  .20484414805      1.0000000000
  si  s
  .77994095468E-01  1.0000000000
  si  p
  179.83907373      .61916656462E-02
  41.907258846      .43399431982E-01
  12.955294367      .15632019351
  4.4383267393      .29419996982
  1.5462247904      .23536823814
  si  p
  .35607612302      1.0000000000
  si  p
  .10008513762      1.0000000000
  si d
  .35   1.00
 end
 
 basis "cd basis" spherical
   si  s
     2611.044276            .156488355D+01
     778.106954             .401170927D+01
     251.334549             .991872011D+01
     87.771603              .769589454D+01
     33.016055             -.835052158D+00
     13.308963              .174225093D+01
     5.711106               .475683271D+01
     2.587334               .124764169D+01
    si s
     1.225272              -.325623881D+00
    si s
     0.599657               .179143159D+00
    si s
     0.299487               .246192137D+00
    si s
     0.150601               .945013211D-01
    si p
     24.3711952298         -.217774840D-01
     8.26542473880          .892323208D-01
     3.05158086348         -.838732069D-01
     1.20276272772          .807108195D-01
    si p
     0.49409266983         1.00
    si p
     .205871945766         1.00
    si d
     16.833774             -.275863682D-01
     5.060871               .939371388D-03
     1.676395               .146972176D-01
     0.591428              -.477365785D-01
    si d
     0.213280              -.255468896D-01
    si f
     .63926940639          1.00
    si g
     0.70000000000         1.00
end

 dft
  xc slater 1.0 perdew81 1.0
  iterations 100
#  direct
  noio
  smear
  convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-3
  mult 1
 end
 
 set quikcguess t 
 
task dft energy

Clicked A Few Times
6:37:37 PM PST - Fri, Feb 26th 2016
Hi Edoapra,

I used your suggested script. The initial few iterations suggest that the DIIS will converge in a while.

I have a few follow up questions.

1. I did some comparison of pc-3 and def2-svp for a single atom Silicon and found the pc-3 value to be 98 mHa lower than the def2-svp value, which seems quite high for any reliable calculation.

2. The reason I had chosen pc-3 in the first place was that I wanted to check systematic convergence of ground state energy with respect basis set refinement. So I started with pc-1 and went up to pc-4 and fixed my basis-set whenever the difference in ground state energy between two consecutive basis set fell below 1mHa . I was particular about this systematic convergence aspect of basis set because I wanted a reference value to compare against my own DFT code. For smaller silicon clusters (18, 31 and 95 atoms), my code was in good agreement with the pc-3 values (within 1mHa). So I was hoping of getting the pc-3 value for the current 280 atoms silicon cluster and compare it against my code. Is there a way to make pc-3 work for the 280 atoms case by tinkering with certain parameters?

I would really appreciate your inputs on it.

Thanks again,
Bikash


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