[Wien] Errori in mini
shamik chakrabarti
shamikphy at gmail.com
Fri Apr 4 05:55:04 CEST 2014
Dear Prof. Blaha Sir,
Sorry to bother you again. But our calculation again get
stopped after 4th iteration with the following message.
stop error
error: command /usr/local/WIEN2k/mini mini.def failed
> mini (20:24:31) 0.004u 0.003s 0:00.03 0.0% 0+0k 2472+48io 11pf+0w
> stop
:CHARGE convergence: 0 0.0000 .0002465
:ENERGY convergence: 0 0 .0000073950000000
> mixer -orb (20:24:29) 7.820u 0.390s 0:01.65 497.5% 0+0k 168+40568io
1pf+0w
> lcore -dn (20:24:29) 0.046u 0.003s 0:00.05 80.0% 0+0k 0+656io 0pf+0w
> lcore -up (20:24:29) 0.045u 0.006s 0:00.05 80.0% 0+0k 0+656io 0pf+0w
> lapwdm -dn -c (20:24:27) 8.644u 0.378s 0:01.64 549.3% 0+0k 0+48io
0pf+0w
> lapwdm -up -c (20:24:25) 9.470u 0.403s 0:01.64 601.8% 0+0k 0+48io
0pf+0w
> lapw2 -dn -c -orb (20:23:35) 282.734u 8.097s 0:49.73 584.7% 0+0k
0+9816io 0pf+0w
> lapw2 -up -c -orb (20:22:53) 226.301u 6.095s 0:42.32 549.1% 0+0k
0+9824io 0pf+0w
1524.395u 21.656s 4:09.36 620.0% 0+0k 0+385000io 0pf+0w
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
> lapw1 -dn -orb -c (20:18:44) _nb in zhcgst.F 640
128
1603.746u 24.052s 4:26.95 609.7% 0+0k 0+382600io 0pf+0w
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
_nb in zhcgst.F 640 128
> lapw1 -up -orb -c (20:14:17) _nb in zhcgst.F 640
128
> orb -dn (20:14:17) 0.002u 0.002s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
> orb -up (20:14:17) 0.002u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
:FORCE convergence: 1 1.0 .010 XCO .009 XCO .037 XCO .013 XCO .031 XCO .014
XCO
> lapw0 (20:14:08) 8.316u 0.047s 0:08.36 99.8% 0+0k 0+16424io 0pf+0w
cycle 4 (Thu Apr 3 20:14:08 IST 2014) (37/96 to go)
*We have checked case.scf_mini and the forces in the structure are as given
below:*
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz
with/without FOR in
:FOR001: 1.ATOM 16.382428 -2.026946 -1.179494
16.213705 total forces
:FOR002: 2.ATOM 13.581345 13.580984 0.098977
0.000000 total forces
:FOR003: 3.ATOM 9.631644 6.298244 7.287022
0.000000 total forces
:FOR004: 4.ATOM 9.227031 -1.691938 -2.752735
-8.642795 total forces
:FOR005: 5.ATOM 3.096054 -1.485397 2.716458
0.000000 total forces
:FOR006: 6.ATOM 27.808540 -10.866967 -25.597343
0.000000 total forces
Sir now what could be the reason for this failure. Looking forward to your
reply eagerly
Thanks in advance,
with regards.
On Thu, Apr 3, 2014 at 8:19 PM, shamik chakrabarti <shamikphy at gmail.com>wrote:
> Dear Prof. Peter Blaha & Gavin Abo Sir,
>
> Thanks for your responses. Yes Prof. Blaha is right. It was
> indeed the problem. We have removed case.scf and rerun the calculation &
> now it is running smoothly. Thank you Sir.
>
> with regards,
>
>
> On Thu, Apr 3, 2014 at 7:34 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:
>
>> You are using min_lapw ?
>>
>> I suggest:
>>
>> When the scf cycle crashes after a few steps and you restart, you have to
>> remove case.scf before resubmission. Otherwise it attempts to start
>> immediately the min program and generates a new structure (with
>> non-converged forces).
>>
>>
>>
>>
>> On 04/03/2014 02:34 PM, shamik chakrabarti wrote:
>>
>>> Dear wien2k users,
>>>
>>> We are working on a Li based silicate materials. We are trying to
>>> do simultaneous optimization of lattice parameters and atomic
>>> coordinates. For that we are using "Option 6" in volume optimize program
>>> while edited optimized.job to perform simultaneous force minimization.
>>> The calculation was run smoothly up to 2 structures i.e, case_abc_1.0
>>> and case_abc_2.0. Then due to power failure the calculation was remain
>>> stopped for several hours.. We restarted the calculation by putting # to
>>> the two lines corresponding to 1st and 2nd structure in
>>> optimize.job...such that the calculation starts from the structure
>>> case_abc_3.0....However, while running for 3rd structure the following
>>> display came in "show dayfile" option.
>>>
>>> ERROR status in case_abc___3.0
>>> mini 00000000004035D9 Unknown Unknown
>>> Unknown
>>> libc.so.6 000000349521ECDD Unknown Unknown
>>> Unknown
>>> mini 00000000004036E6 Unknown Unknown
>>> Unknown
>>> mini 0000000000412AA6 MAIN__ 25
>>> mini.f
>>> mini 000000000040C6AB haupt_ 593
>>> haupt.f
>>> mini 000000000041A39F wrtscf_ 23
>>> wrtscf.f
>>> mini 0000000000451F5A Unknown Unknown
>>> Unknown
>>> mini 0000000000453C1E Unknown Unknown
>>> Unknown
>>> Image PC Routine Line
>>> Source
>>> forrtl: severe (64): input conversion error, unit -5, file Internal
>>> Formatted Read
>>> 3.887u 0.013s 0:03.90 99.7%0+0k 0+11912io 0pf+0w
>>> DSTART ENDS
>>> 3.879u 0.008s 0:03.88 99.7%0+0k 0+11904io 0pf+0w
>>> DSTART ENDS
>>> 3.879u 0.011s 0:03.89 99.7%0+0k 0+11904io 0pf+0w
>>>
>>> DSTART ENDS
>>> clmextrapol_lapw has generated a new case.clmdn
>>> 0.196u 0.007s 0:00.20 95.0%0+0k 0+8032io 0pf+0w
>>> 3.888u 0.015s 0:03.90 99.7%0+0k 0+13528io 0pf+0w
>>>
>>> DSTART ENDS
>>> running dstart in single mode
>>> clmextrapol_lapw has generated a new case.clmup
>>> 0.196u 0.010s 0:00.20 100.0%0+0k 0+8032io 0pf+0w
>>> 3.929u 0.020s 0:03.94 100.0%0+0k 0+13528io 0pf+0w
>>>
>>> DSTART ENDS
>>> running dstart in single mode
>>> clmextrapol_lapw has generated a new case.clmsum
>>> 0.195u 0.004s 0:00.20 95.0%0+0k 0+8032io 0pf+0w
>>> 3.923u 0.017s 0:03.94 99.7%0+0k 0+13528io 0pf+0w
>>>
>>> DSTART ENDS
>>> running dstart in single mode
>>> 3.888u 0.003s 0:03.89 99.7%0+0k 0+11904io 0pf+0w
>>> DSTART ENDS
>>> 3.895u 0.010s 0:03.91 99.7%0+0k 0+11904io 0pf+0w
>>> DSTART ENDS
>>> 3.934u 0.010s 0:03.94 100.0%0+0k 0+11912io 0pf+0w
>>>
>>> DSTART ENDS
>>>
>>>
>>> we are using wien2k 13.1
>>>
>>> What could be the possible reasons for this error?.any response in this
>>> regard will be fruitful for us. Thanks in advance.
>>>
>>> with regards,
>>> --
>>> Shamik Chakrabarti
>>> Senior Research Fellow
>>> Dept. of Physics & Meteorology
>>> Material Processing & Solid State Ionics Lab
>>> IIT Kharagpur
>>> Kharagpur 721302
>>> INDIA
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
>>> wien at zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>> --
>>
>> P.Blaha
>> ------------------------------------------------------------
>> --------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/
>> theochem/
>> ------------------------------------------------------------
>> --------------
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/
>> wien at zeus.theochem.tuwien.ac.at/index.html
>>
>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140404/0d9adbf5/attachment.htm>
More information about the Wien
mailing list