[Wien] Question on convergence of charged state

Tue Feb 23 03:35:35 CET 2016

Hi, Professor Marks:

The information from the command you provided is as follows:

-------------------------------------------------------------------------------------------------------
:DIS  :  CHARGE DISTANCE       ( 0.0491517 for atom   49 spin 1)      0.0083933
:PLANE:  INTERSTITIAL TOTAL     11.73512 DISTAN  5.593E-01 % 
:CHARG:  CLM CHARGE   /ATOM      2.21276 DISTAN  1.814E-01 % 
:DIRM :  MEMORY 10/10 RESCALES   8.34  9.08 RED 0.614 PRED 0.322 NEXT 0.515
:DIRA :  |MSR1a|= 2.797E-02 |PRATT|= 2.230E-01 ANGLE= 113.5 DEGREES
:DIRP :  |MSR1a|= 2.688E-02 |PRATT|= 2.738E-01 ANGLE=  85.5 DEGREES
:DIRQ :  |MSR1a|= 2.316E-02 |PRATT|= 2.850E-01 ANGLE=  77.3 DEGREES
:DIR  :  |MSR1a|= 3.548E-02 |PRATT|= 3.952E-01 ANGLE=  81.6 DEGREES
:FRMSA:  (mRyd/au)    2.824    3.209 RMS (au) 3.49E-04 MAX 1.15E-03 :F-condition (mRyd/au)    0.500 F
:MIX  :   MSE1a  REGULARIZATION: 7.03E-06  GREED: 0.048  Newton 1.00  0.10                
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -10214.29929714
:DIS  :  CHARGE DISTANCE       ( 0.0462410 for atom   49 spin 1)      0.0083777
:PLANE:  INTERSTITIAL TOTAL     11.73533 DISTAN  5.458E-01 % 
:CHARG:  CLM CHARGE   /ATOM      2.21276 DISTAN  1.759E-01 % 
:DIRM :  MEMORY 10/10 RESCALES   8.75  8.82 RED 1.049 PRED 0.515 NEXT 0.489
:DIRA :  |MSR1a|= 4.091E-02 |PRATT|= 2.759E-01 ANGLE=  49.9 DEGREES
:DIRP :  |MSR1a|= 5.346E-02 |PRATT|= 2.801E-01 ANGLE= 111.3 DEGREES
:DIRQ :  |MSR1a|= 4.654E-02 |PRATT|= 2.764E-01 ANGLE= 133.3 DEGREES
:DIR  :  |MSR1a|= 7.088E-02 |PRATT|= 3.935E-01 ANGLE= 120.8 DEGREES
:FRMSA:  (mRyd/au)    3.653    3.950 RMS (au) 5.23E-04 MAX 1.45E-03 :F-condition (mRyd/au)    0.500 F
:MIX  :   MSE1a  REGULARIZATION: 6.51E-06  GREED: 0.050  Newton 1.00  0.17                
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -10214.30126681
:DIS  :  CHARGE DISTANCE       ( 0.0546224 for atom   49 spin 1)      0.0111830
:PLANE:  INTERSTITIAL TOTAL     11.73531 DISTAN  7.019E-01 % 
:CHARG:  CLM CHARGE   /ATOM      2.21276 DISTAN  2.360E-01 % 
:DIRM :  MEMORY 10/10 RESCALES   8.75  8.90 RED 1.359 PRED 0.489 NEXT 0.467
:DIRA :  |MSR1a|= 3.835E-01 |PRATT|= 4.024E-01 ANGLE= 105.1 DEGREES
:DIRP :  |MSR1a|= 2.117E-01 |PRATT|= 3.604E-01 ANGLE=  58.2 DEGREES
:DIRQ :  |MSR1a|= 1.660E-01 |PRATT|= 3.708E-01 ANGLE=  40.5 DEGREES
:DIR  :  |MSR1a|= 2.690E-01 |PRATT|= 5.170E-01 ANGLE=  51.3 DEGREES
:FRMSA:  (mRyd/au)    5.325    5.625 RMS (au) 4.63E-03 MAX 1.67E-02 :F-condition (mRyd/au)    0.500 F
:MIX  :   MSE1a  REGULARIZATION: 4.87E-06  GREED: 0.046  Newton 1.00  0.72                
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -10214.30353561
:DIS  :  CHARGE DISTANCE       ( 0.0797259 for atom   49 spin 1)      0.0199414
:PLANE:  INTERSTITIAL TOTAL     11.73474 DISTAN  9.959E-01 % 
:CHARG:  CLM CHARGE   /ATOM      2.21273 DISTAN  3.275E-01 % 
:DIRM :  MEMORY 10/10 RESCALES   8.70  9.08 RED 1.145 PRED 0.467 NEXT 0.334
:DIRA :  |MSR1a|= 4.493E-01 |PRATT|= 2.194E-01 ANGLE=  81.6 DEGREES
:DIRP :  |MSR1a|= 3.142E-01 |PRATT|= 5.084E-01 ANGLE=  66.6 DEGREES
:DIRQ :  |MSR1a|= 2.695E-01 |PRATT|= 5.145E-01 ANGLE=  68.6 DEGREES
:DIR  :  |MSR1a|= 4.140E-01 |PRATT|= 7.233E-01 ANGLE=  67.6 DEGREES
:FRMSA:  (mRyd/au)    2.726    3.911 RMS (au) 5.37E-03 MAX 1.85E-02 :F-condition (mRyd/au)    0.500 F
:MIX  :   MSE1a  REGULARIZATION: 9.67E-06  GREED: 0.042  Newton 1.00  0.81                
:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -10214.33684451
-------------------------------------------------------------------------------------------------------

The reason why I’m looking at charged state is that I want to compare their stabilities and associated magnetic states. Thank you very much for your help. If any more information is needed, please let me know.

Regards,
Wenhao

On Mon, Feb 22, 2016 at 6:36 PM, Laurence Marks <l-ma... at northwestern.edu>
wrote:

> I assume that you have correctly changed the number of electrons in both
> case.in2(c) and case.inm.
>
> Beyond that, please execute and send me the output (or the list)
>
> tail -n 50000 *.scf | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e
> :ENE -e :CHARG -e PRATT \
> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
> tail -44
>
> Without some more information about what is going on it is impossible to
> say anything beyond vague and probably incorrect general statements.