[Wien] Problems with minimizing forces
Ole J. Eide
oleeide at student.matnat.uio.no
Thu Jul 22 11:42:27 CEST 2004
Dear WIEN2k users,
I am having some difficulties using "min" to minimize forces. The
structures I have tried it on are NaAlH4, LiAlH4 and TiC (TiC is used as
a test system in order to locate eventual errors in the installation,
commandline etc. as both the NaAlH4 and the LiAlH4 calculations have
exited prematurely). The system used is a SGI Origin 3800, and the
version of WIEN2k is wien2000.03.1.
The problem is that the calculation stops before it is completed. I have
browsed the FAQ, the new digest, and the old digest try and locate the
error. Though this browsing has made me aware of many possible solutions
(check RMT size, the number of lines in the case.inM file, reduce the
mixing factor, increase Gmax etc.), my computations still exit
prematurely with various error messages (the most frequent being "Error
in LAPW1" in the lapw1.error file or "Error in LAPW0" in the lapw0.error
file)
When running "min" on the NaAlH4 compound I get the following error
message In lapw0.error: Error in LAPW0. According to the case.dayfile and
the :log the calculation stops after the first cycle. The files are
attached to this email. I'm using a mixing factor of 0.05 in case.inm.
I've also had some problems when running a normal scf cycle (without min)
on this compound. Sometimes it completes, and sometimes it does not. The
error messages I get when performing this kind of computation are:
in lapw1.error:
** Error in Parallel LAPW1
** LAPW1 STOPPED at Mon Jul 19 11:08:15 MEST 2004
** check ERROR FILES!
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -200.00000 E-top -200.00000
In lapw1_1.error:
'SELECT' - no energy limits found for L= 0
'SELECT' - E-bottom -200.00000 E-top -200.00000
My question is this: Does it seem to you that it is most likely that my
input is wrong? Or does it have something to do with the initialisation
or the installation? Are there any obvious mistakes in the case.struct
file that I have overlooked? I have tried to determine the problem for a
long time without success and would greatly appreciate any thoughts on
the matter.
The command used to start min is "min -I -i 20 -s 2 -j 'run_lapw -I -fc
1.0' > STDOUT 2>&1" and it is executed in a script. The minimization
scheme used is NEWT.
Please let me know if I have not provided enough information. Looking
forwards to any and all help with my problem.
Sincerely,
Ole Johan Eide
-------------- next part --------------
Thu Jun 24 17:01:13 MEST 2004> (x) nn -p
Thu Jun 24 17:01:21 MEST 2004> (x) sgroup -p
Thu Jun 24 17:01:31 MEST 2004> (x) symmetry -p
Thu Jun 24 17:01:40 MEST 2004> (x) lstart -p
Thu Jun 24 17:02:18 MEST 2004> (x) kgen
Thu Jun 24 17:02:23 MEST 2004> (x) kgen -p
Thu Jun 24 17:02:31 MEST 2004> (x) dstart -p
> (min) options: -I -i 20 -s 2 -j run_lapw -I -fc 1.0
> (min) recover inm-file & call job run_lapw -I -fc 1.0
> (run_lapw) options: -I -fc 1.0
Fri Jun 25 10:12:27 MEST 2004> (x) lapw0 NaAlH4_bulk_min_pos lapw0
Fri Jun 25 10:13:22 MEST 2004> (x) lapw1 NaAlH4_bulk_min_pos lapw1
Fri Jun 25 22:47:15 MEST 2004> (x) lapw2 NaAlH4_bulk_min_pos lapw2
Fri Jun 25 22:48:18 MEST 2004> (x) lcore NaAlH4_bulk_min_pos lcore
Fri Jun 25 22:48:20 MEST 2004> (x) mixer NaAlH4_bulk_min_pos mixer
Fri Jun 25 22:48:26 MEST 2004> (x) lapw0 NaAlH4_bulk_min_pos lapw0
Fri Jun 25 22:49:28 MEST 2004> (x) lapw1 NaAlH4_bulk_min_pos lapw1
>>> (min) status after run_lapw -I -fc 1.0\: 9 -> exit
Wed Jul 7 10:10:00 MEST 2004> (x) nn -p -c
Wed Jul 7 10:10:08 MEST 2004> (x) sgroup -p -c
Wed Jul 7 10:10:17 MEST 2004> (x) symmetry -p -c
Wed Jul 7 10:10:25 MEST 2004> (x) lstart -p -c
Wed Jul 7 10:11:02 MEST 2004> (x) kgen
Wed Jul 7 10:11:06 MEST 2004> (x) kgen -p -c
Wed Jul 7 10:11:14 MEST 2004> (x) dstart -p -c
Wed Jul 7 10:11:27 MEST 2004> (x) dstart -p -c
Wed Jul 7 10:11:55 MEST 2004> (x) dstart -p
> (min) options: -I -i 20 -s 2 -j run_lapw -I -fc 1.0
> (min) recover inm-file & call job run_lapw -I -fc 1.0
> (run_lapw) options: -I -fc 1.0
Tue Jul 13 09:21:22 MEST 2004> (x) lapw0 NaAlH4_bulk_min_pos lapw0
Tue Jul 13 09:22:23 MEST 2004> (x) lapw1 NaAlH4_bulk_min_pos lapw1
Tue Jul 13 16:44:13 MEST 2004> (x) lapw2 NaAlH4_bulk_min_pos lapw2
Tue Jul 13 16:44:58 MEST 2004> (x) lcore NaAlH4_bulk_min_pos lcore
Tue Jul 13 16:44:59 MEST 2004> (x) mixer NaAlH4_bulk_min_pos mixer
Tue Jul 13 16:45:06 MEST 2004> (x) lapw0 NaAlH4_bulk_min_pos lapw0
>>> (min) status after run_lapw -I -fc 1.0\: 9 -> exit
-------------- next part --------------
NaAlH4_bulk_optimized_volume_(1.75%_from_initial_volume)
B LATTICE,NONEQUIV.ATOMS: 388_I41/a
MODE OF CALC=RELA unit=bohr
9.526337 9.526337 21.506250 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.25000000 Z=0.12500000
MULT= 2 ISPLIT=-2
-1: X=0.00000000 Y=0.75000000 Z=0.87500000
Na1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.75000000 Z=0.12500000
MULT= 2 ISPLIT=-2
-2: X=0.50000000 Y=0.25000000 Z=0.87500000
Al1 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.07946300 Y=0.81893600 Z=0.72548800
MULT= 8 ISPLIT= 8
-3: X=0.92053700 Y=0.18106400 Z=0.27451200
-3: X=0.43106400 Y=0.82946300 Z=0.47548800
-3: X=0.06893600 Y=0.67053700 Z=0.02451200
-3: X=0.92053700 Y=0.68106400 Z=0.72548800
-3: X=0.07946300 Y=0.31893600 Z=0.27451200
-3: X=0.06893600 Y=0.17053700 Z=0.97548800
-3: X=0.43106400 Y=0.32946300 Z=0.52451200
H 1 NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.5000000
0-1 0 0.0000000
0 0 1 0.5000000
2
0-1 0 0.7500000
1 0 0 0.2500000
0 0 1 0.2500000
3
0 1 0 0.7500000
-1 0 0 0.7500000
0 0 1 0.7500000
4
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
5
1 0 0 0.5000000
0 1 0 0.0000000
0 0-1 0.5000000
6
0 1 0 0.2500000
-1 0 0 0.7500000
0 0-1 0.7500000
7
0-1 0 0.2500000
1 0 0 0.2500000
0 0-1 0.2500000
8
-------------- next part --------------
Calculating NaAlH4_bulk_min_pos in /mnt/mldwork1/work1/oleeide/wien/NaAlH4_bulk_min_pos
on gridur
start (Tue Jul 13 09:21:22 MEST 2004) with lapw0 (20/20 to go)
> lapw0 (09:21:22) 56.1u 0.5s 0:57 99% 0+0k 48+0io 6pf+0w
:FORCE convergence: 0 1.0 0 YCO 0 YCO 0 YCO
> lapw1 (09:22:22) 24236.8u 23.5s 7:21:48 91% 0+0k 323+0io 124pf+0w
> lapw2 (16:44:12) 42.9u 1.4s 0:44 98% 0+0k 166+0io 7pf+0w
> lcore (16:44:58) 0.1u 0.0s 0:00 64% 0+0k 31+0io 0pf+0w
> mixer (16:44:59) 4.7u 0.3s 0:05 96% 0+0k 62+0io 0pf+0w
:ENERGY convergence: 0 0 0
:CHARGE convergence: 0 0 0
cycle 2 (Tue Jul 13 16:45:06 MEST 2004)
cycle 2 (19/19 to go)
> lapw0 (16:45:06) Abort
0.0u 0.0s 0:00 28% 0+0k 12+0io 4pf+0w
> stop error
-------------- next part --------------
NEWT 2.0 #(NOSE, NEWT, BFGS, MOLD, tolf (a4,f5.2))
3.0 3.0 3.0 0.9 # Atom1 (NOSE, MOLD:Masse, delta t, T, nose-frequency)
3.0 3.0 3.0 0.9 # Atom2 (NEWT: 1,2,3:delta, 4:eta(1=MOLD))
3.0 3.0 3.0 0.9 # Atom3 (BFGS, NEWT: [ 1 || 2 || 3 ] = 0 constraint)
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