[Wien] mixer error

Thu Mar 2 22:59:16 CET 2023

Greetings,

I am trying to calculate ELNES from the published Mn3O4 structure. I removed the symmetry as I want to add core hole later. The SCF terminates with an error (in this case at cycle 70, although the number of cycles seems to be variable). Despite setting Energy 0.1 Ry as the convergence criterion (or 0.001 or whatever) the SCF doesn’t converge and generates the MIXER error every time. At cycle 70--

:ENERGY convergence:  1 0.1 .0000253950000000
:CHARGE convergence:  0 0.0000 .0962041

'MIXER' - No feasible step small enough, check RMT and model

Is this a) structure problem (it’s a reputable published structure: 28 atoms, RMT’s 1.93 and 1.66 bohr), b) Wien2K parameter (input) problem c) my PC & installation problem… ?

Ideas greatly welcomed!

Cheers,

Tim.

Calculating mn3o4nosym in /home/mcem-admin/wien2k/Data/mn3o4nosym
on MU0019202 with PID 469477
using WIEN2k_23.1 (Release 1/2/2022) in /home/mcem-admin/wien2k
mn3o4nosym.inM and .minrestart have been created by pairhess

    start 	(Thu 02 Mar 2023 14:37:55 AEDT) with lapw0 (999/999 to go)

    cycle 1 	(Thu 02 Mar 2023 14:37:55 AEDT) 	(999/999 to go)

>   lapw0      	(14:37:55) 35.350u 4.070s 0:09.86 399.7%	0+0k 0+58128io 0pf+0w
>   lapw1     -c  	(14:38:05) 552.273u 147.319s 3:03.42 381.4%	0+0k 0+810808io 3pf+0w
>   lapw2      -c   	(14:41:09) 313.842u 110.237s 1:31.76 462.1%	0+0k 0+73448io 0pf+0w
>   lcore    	(14:42:41) 0.805u 0.044s 0:00.84 100.0%	0+0k 0+4792io 0pf+0w
>   dstart -lcore  	(14:42:41) 18.098u 0.201s 0:05.19 352.4%	0+0k 0+56736io 0pf+0w
>   mixer 	(14:42:47) 5.440u 0.572s 0:02.91 206.5%	0+0k 0+126416io 0pf+0w
:ENERGY convergence:  0 0.1 .4204591550000000
:CHARGE convergence:  0 0.0000 1.0197329
:STRESS convergence:  0 0.0 0 YY
ec cc fc and str_conv 0 1 0 1

    cycle 2 	(Thu 02 Mar 2023 14:42:50 AEDT) 	(998/998 to go)

>   lapw0      	(14:42:50) 36.133u 3.971s 0:10.10 397.0%	0+0k 0+58128io 0pf+0w
>   lapw1     -c  	(14:43:00) 558.003u 146.507s 3:04.74 381.3%	0+0k 0+816056io 3pf+0w
>   lapw2      -c   	(14:46:05) 326.710u 111.178s 1:33.39 468.8%	0+0k 0+73464io 0pf+0w
>   lcore    	(14:47:38) 0.816u 0.044s 0:00.86 98.8%	0+0k 0+4848io 0pf+0w
>   dstart -lcore  	(14:47:39) 107.998u 0.181s 0:29.56 365.9%	0+0k 0+56744io 0pf+0w
>   mixer 	(14:48:09) 2.817u 0.473s 0:02.13 153.9%	0+0k 0+126416io 0pf+0w
:ENERGY convergence:  1 0.1 .0755014100000000
:CHARGE convergence:  0 0.0000 .4091445
:STRESS convergence:  0 0.0 0 YY
ec cc fc and str_conv 1 1 0 1

*****

    cycle 69 	(Thu 02 Mar 2023 20:40:36 AEDT) 	(931/931 to go)

>   lapw0      	(20:40:36) 34.937u 4.024s 0:09.63 404.4%	0+0k 0+58128io 0pf+0w
:FORCE convergence: 0 1.0 34.0 YCO 5.66 YCO 26.2 YCO 13.7 YCO 57.3 YCO 32.3 YCO 27.0 YCO 27.5 YCO 12.4 YCO 21.5 YCO 31.2 YCO 29.7 YCO 9.43 YCO 8.70 YCO 17.4 YCO 20.7 YCO 18.6 YCO 6.37 YCO 12.1 YCO 20.9 YCO 32.7 YCO 8.52 YCO 26.3 YCO 22.9 YCO 131. ZCO 13.6 YCO 8.96 YCO 3.80 YCO
>   lapw1     -c  	(20:40:48) 561.139u 146.074s 3:05.31 381.6%	0+0k 0+815128io 5pf+0w
>   lapw2      -c   	(20:43:53) 331.826u 114.785s 1:34.94 470.4%	0+0k 0+73448io 0pf+0w
>   lcore    	(20:45:28) 0.803u 0.063s 0:00.86 100.0%	0+0k 0+4792io 0pf+0w
>   dstart -lcore  	(20:45:29) 109.021u 0.173s 0:29.58 369.1%	0+0k 0+56736io 0pf+0w
>   mixer 	(20:45:59) 5.809u 1.179s 0:03.03 230.0%	0+0k 0+126432io 0pf+0w
:ENERGY convergence:  1 0.1 .0000253950000000
:CHARGE convergence:  0 0.0000 .0962041
:STRESS convergence:  0 0.0 0 YY
ec cc fc and str_conv 1 1 0 1

    cycle 70 	(Thu 02 Mar 2023 20:46:02 AEDT) 	(930/930 to go)

>   lapw0      	(20:46:02) 35.996u 3.924s 0:10.06 396.7%	0+0k 0+58128io 0pf+0w
:FORCE convergence: 0 1.0 34.0 YCO 5.66 YCO 26.2 YCO 13.7 YCO 57.3 YCO 32.3 YCO 27.0 YCO 27.5 YCO 12.4 YCO 21.5 YCO 31.2 YCO 29.7 YCO 9.43 YCO 8.70 YCO 17.4 YCO 20.7 YCO 18.6 YCO 6.37 YCO 12.1 YCO 20.9 YCO 32.7 YCO 8.52 YCO 26.3 YCO 22.9 YCO 131. ZCO 13.6 YCO 8.96 YCO 3.80 YCO
>   lapw1     -c  	(20:46:15) 561.699u 147.458s 3:05.77 381.7%	0+0k 0+815144io 4pf+0w
>   lapw2      -c   	(20:49:20) 332.815u 113.504s 1:34.93 470.1%	0+0k 0+73472io 1pf+0w
>   lcore    	(20:50:55) 0.804u 0.056s 0:00.86 98.8%	0+0k 0+4792io 0pf+0w
>   dstart -lcore  	(20:50:56) 17.565u 0.205s 0:05.03 353.0%	0+0k 0+56728io 0pf+0w
>   mixer 	(20:51:01) 6.852u 1.035s 0:02.72 289.7%	0+0k 0+34360io 0pf+0w

>   stop error

---  
Dr. Tim Williams                  
Transmission Electron Microscope Manager

Monash Centre for Electron Microscopy (MCEM)
Monash University 
Room 103, 10 Innovation Walk, Clayton Campus
Wellington Road
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Australia
T: +61 (0) 3 9902 0721                      
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e: timothy.williams at monash.edu

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