Dear Prof. Blaha Sir, To continue from your last suggestions we have noticed the timing of a single iteration. It is 10 minutes for 16 atoms/unit cell calculation. Sir, do you think that this speed is ok considering our system having 16 cpus?.. Yes of course for we have to go for k-parallization.
Looking forwards to your comments and suggestion. With regards, On 3 Apr 2014 18:04, "shamik chakrabarti" <[email protected]> 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 >
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