[Wien] Optimization of atomic positions

Tue Mar 17 18:04:48 CET 2015

Ok. Now you can see from :DIS  that this calculation is diverging.

a) Are you doing a structure optimization (run -min) from the very 
beginning  (after init_lapw) ??
You must first (pre-) converge an scf-cycle with fixed positions.

b) I'd be very much surprised if this divergence happens already for 
MSR1 (fixed positions).

c)  If you have no experience with electronic structure calculation, you 
MUST start out with smaller and simpler models and gain experience with 
both, WIEN2k AND your particular system.

I assume (hope) you have done the two bulk structures first ??
Next, do a simple supercell with alternating LAO and STO slabs.
   Fist do: run_lapw -fc 2; then run_lapw -fc 1 -min
Then use a more realistic model with eg. 3.5 STO and 2.5 LAO layers and 
only once you can handle this, increase the number of STO layers.

...

On 03/17/2015 02:47 PM, Mohammed Abujafar wrote:
> Dear Prof. Blaha,
> Thank you very much for your help.
> I have run the scf without spin polarized, so I don't have case.scf2up.
> I have run the scf again by  reducing the radii of La to 2.2 and Sr to
> 2.2 too, but unfortunately ,after 21 cycles lapw2 is crashed again
> ,instead of five cycles last time.Below is the whole information about
> my case:
>
> in cycle 21    ETEST: 25.5233772500000000
> CTEST: 3.6470457
>
>   LAPW0 END
>
>   LAPW1 END
>
>   LAPW1 END
>
>   LAPW1 END
>
>   LAPW1 END
>
>   LAPW1 END
>
>   LAPW1 END
>
>   LAPW1 END
>
>   LAPW1 END
>
>   LAPW1 END
>
>   LAPW1 END
>
> LAPW2 - FERMI; weighs written
>
> L2main - QTL-B Error
>
> L2main - QTL-B Error
>
> L2main - QTL-B Error
>
> L2main - QTL-B Error
>
> L2main - QTL-B Error
>
> L2main - QTL-B Error
>
> L2main - QTL-B Error
>
> L2main - QTL-B Error
>
> L2main - QTL-B Error
>
> L2main - QTL-B Error
>
> cp: cannot stat â€˜.in.tmpâ€™: No such
> file or directory
>
>
>
>>   stop error
>
> –--------------------------------------------------------------------
>
>   Summary of lapw2para:
>
>     localhost     user=1594.23
> wallclock=1924.76
>
> **  LAPW2 crashed!
>
> 1594.890u 3.771s 3:20.78 796.2% 0+0k
> 37640+154536io 35pf+0w
>
> error: command
> /home/mabujafar/WIENROOT/lapw2para lapw2.def   failed
>
>
>
>>   stop error
>
> -----------------------------------------------------------------------------------------------
>
> cat lapw2.error
>
> ** testerror: Error in Parallel LAPW2
> ----------------------------------------------------------------------------------------
> cat *scf2
> :NOE : NUMBER OF ELECTRONS = 797.000
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4476991237
> :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5
>
> --------------------------------------------------------------------------------------------
>   In case.scf2_1 , I got:
>
> QTL-B VALUE .EQ. 39.71670 in Band of energy -0.37641 ATOM= 41 L= 3
> Check for ghostbands or EIGENVALUES BELOW XX messages
> Adjust your Energy-parameters for this ATOM and L (or use -in1new
> switch), check RMTs !!!
>
>
> :WARN : QTL-B value eq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
> ------------------------------------------------------------------------------------------------
> In case.scf2_2, I got:
>
> QTL-B VALUE .EQ. 38.54996 in Band of energy -0.36494 ATOM= 41 L= 3
> Check for ghostbands or EIGENVALUES BELOW XX messages
> Adjust your Energy-parameters for this ATOM and L (or use -in1new
> switch), check RMTs !!!
>
>
> :WARN : QTL-B value eq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
>
> In case .scf1 , I got :
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La41
> :e__0041: OVERALL ENERGY PARAMETER IS 0.4297
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0041: E( 0)= -2.9787 E(BOTTOM)= -3.950 E(TOP)= -2.008 4 5 189
> APW+lo
> :E0_0041: E( 0)= 0.8297
> LOCAL ORBITAL
> :E1_0041: E( 1)= -1.5238 E(BOTTOM)= -2.845 E(TOP)= -0.203 3 4 231
> APW+lo
> :E1_0041: E( 1)= 0.8297
> LOCAL ORBITAL
> :E2_0041: E( 2)= 0.4297 E(BOTTOM)= -1.019 E(TOP)= -200.000 2 -1 196
> APW+lo
>
>
> -----------------------------------------------------------------------------------------------------------
> grep :DIS 17.5STO-2.5LAO-relax-2.scf
>
> :DIS : CHARGE DISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817
> :DIS : CHARGE DISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983
> :DIS : CHARGE DISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573
> :DIS : CHARGE DISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527
> :DIS : CHARGE DISTANCE (14.7193539 for atom 37 spin 1) 2.0327942
> :DIS : CHARGE DISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238
> :DIS : CHARGE DISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297
> :DIS : CHARGE DISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601
> :DIS : CHARGE DISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259
> :DIS : CHARGE DISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455
> :DIS : CHARGE DISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198
> :DIS : CHARGE DISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819
> :DIS : CHARGE DISTANCE (15.2104067 for atom 37 spin 1) 2.1584848
> :DIS : CHARGE DISTANCE (15.3089188 for atom 41 spin 1) 2.1840266
> :DIS : CHARGE DISTANCE (13.6517228 for atom 41 spin 1) 1.9725611
>
> My group here asked me to do the electronic structure calculations for
> this interface.Before doing that I have to relax the atoms by optimizing
> the atomic positions.Thank you very much in advance.
> With best regards
> Mohammed
>
>
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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