[Wien] First time doing volume optimization
wasim raja Mondal
wasimr.mondal at gmail.com
Fri May 17 08:57:46 CEST 2013
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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