[Wien] First time doing volume optimization
Oleg Rubel
rubelo at tbh.net
Fri May 17 14:55:49 CEST 2013
Dear Wasim,
for the peroskite structure, make sure that you run 'mini' for each and every combination of volume & c/a (non-centrosymmetric structure) with tight force convergence (lower than 1 mRy/Bohr) in order to ensure smooth energy profile.
The number of k-point is reduced due to the symmetry of the cubic structure. Your non-centrosymmetric case will have a larger # of k-point for the same mesh.
When you try out all possibilities (V & c/a), I would take the lowest symmetry structure as a reference for initialization. This will ensure that the # of k-point and symmetry operations do NOT change through the calculation resulting in a consistent energy profile.
I cannot comment on questions (1) and (2), since we still do it in an old fashion (choose particular V and vary c/a at V=const). We should try a newer approach, probably.
Regards
Oleg
>>> On 5/17/2013 at 2:57 AM, in message
<CAGfip2XGtK7XaCj99EqUqeETk9yOrDMkHv2HgMfbfMDjQG4wPw at mail.gmail.com>, wasim
raja Mondal <wasimr.mondal at gmail.com> wrote:
> Dear wien2k experts
>
> I am doing volume optimization of one peroskite structure and want to
> calculate the optimized lattice parameter. It is a perfect cubic structure
> and experimental lattice parameter is 4.0029 angstrom. After initilizing
> all the step, I have clicked on optimize (v,c/a) and it wanted input
> parameter for a:b:c ratio. For that I have given as -2, -2, -2 and run the
> calculation. It has run with no error and came out successfully. According
> to the manual, a file case.outputeos should have been created . But I have
> not found. I have the following question:
>
>
> (1) what should be the generally appropriate value to put for the a:b:c
> for the volume optimize?
>
> (2)After run, where can I find my optimize lattice parameter value ?
>
> (3) In the prepare input file for the k-point I have given 2744 number of
> k-points. I wanted k-mesh as 14*14*14. But in the created
> "cubic_phase_vol__-2.0.scf" it is showing number of k-points is 84. Why?
>
>
> I am giving the day file below so that some body can comment it is
> correctly done or not?
> My day file is following:
>
> Calculating cubic_phase in /home/raja/BaRuO3/cubic_phase
> on viper5 with PID 30191
> using WIEN2k_12.1 (Release 22/7/2012) in /home/raja/wien2k_installation
>
>
> start (Fri May 17 17:07:21 IST 2013) with lapw0 (40/99 to go)
>
> cycle 1 (Fri May 17 17:07:21 IST 2013) (40/99 to go)
>
>> lapw0 (17:07:21) 2.7u 0.0s 0:02.80 99.6% 0+0k 0+672io 0pf+0w
>> lapw1 (17:07:23) _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> 13.0u 0.2s 0:13.38 99.7% 0+0k 0+35872io 0pf+0w
>> lapw2 (17:07:37) 3.6u 0.1s 0:03.76 99.7% 0+0k 0+712io 0pf+0w
>> lcore (17:07:41) 0.0u 0.0s 0:00.03 66.6% 0+0k 0+352io 0pf+0w
>> mixer (17:07:41) 0.0u 0.0s 0:00.04 75.0% 0+0k 0+984io 0pf+0w
> :ENERGY convergence: 0 0.0001 0
> :CHARGE convergence: 0 0.0000 0
> ec cc and fc_conv 0 1 1
>
> cycle 2 (Fri May 17 17:07:41 IST 2013) (39/98 to go)
>
>> lapw0 (17:07:41) 2.8u 0.0s 0:02.90 99.6% 0+0k 0+672io 0pf+0w
>> lapw1 (17:07:44) _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> 13.0u 0.3s 0:13.44 99.7% 0+0k 0+35872io 0pf+0w
>> lapw2 (17:07:57) 3.6u 0.1s 0:03.77 99.7% 0+0k 0+712io 0pf+0w
>> lcore (17:08:01) 0.0u 0.0s 0:00.03 66.6% 0+0k 0+352io 0pf+0w
>> mixer (17:08:01) 0.0u 0.0s 0:00.05 100.0% 0+0k 0+976io 0pf+0w
> :ENERGY convergence: 0 0.0001 0
> :CHARGE convergence: 0 0.0000 0
> ec cc and fc_conv 0 1 1
>
> cycle 3 (Fri May 17 17:08:01 IST 2013) (38/97 to go)
>
>> lapw0 (17:08:01) 2.9u 0.0s 0:02.94 99.6% 0+0k 0+672io 0pf+0w
>> lapw1 (17:08:04) _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> _nb in dscgst.F 640 128
> 13.1u 0.3s 0:13.47 99.7% 0+0k 0+35864io 0pf+0w
>> lapw2 (17:08:18) 3.6u 0.1s 0:03.77 99.7% 0+0k 0+712io 0pf+0w
>> lcore (17:08:22) 0.0u 0.0s 0:00.03 66.6% 0+0k 0+352io 0pf+0w
>> mixer (17:08:22) 0.0u 0.0s 0:00.07 71.4% 0+0k 0+992io 0pf+0w
> :ENERGY convergence: 1 0.0001 .0000000650000000
> :CHARGE convergence: 0 0.0000 .0001101
> ec cc and fc_conv 1 1 1
>
>> stop
>
>
> Regards
> wasim
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