[Wien] Optimization of atomic positions

[Mohammed Abujafar]

Dear Prof. Blaha,I have done the calculations for the two bulk structures successfully  without any problem.This is the first time I am doing the calculations for the large supercell.What I have done is doing the initialization first and do what is mentioned in the wien2k interface :
This will select "MSR1a" in case.inm and optimizepositions and charge density simultaneously in one (long) scf-run.
At the same time I clicked on the 
 parallel   and 
optimize positions (MSR1a)  
Then I clicked on the 

 Energy:Ry Force: mRy/au Charge:e

After that I ran  the scf cyle 

I will try to use a small model as you said and hoping that it will work.


Thank you very much for your clarification.
With best regardsMohammed




     On Tuesday, March 17, 2015 2:47 PM, Mohammed Abujafar <mabujafar at yahoo.com> 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 ENDLAPW2 - FERMI; weighs writtenL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B Errorcp: cannot stat ‘.in.tmp’: 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+0werror: command  
/home/mabujafar/WIENROOT/lapw2para lapw2.def   failed

>   stop error-----------------------------------------------------------------------------------------------
cat lapw2.error 

** testerror: Errorin Parallel LAPW2----------------------------------------------------------------------------------------cat *scf2 :NOE : NUMBER OFELECTRONS = 797.000:FER : F E R M I -ENERGY(TETRAH.M.)= 0.4476991237:GMA : POTENTIALAND 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 forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for this ATOM and L (or use -in1new switch), checkRMTs !!!

:WARN : QTL-B valueeq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3:WARN : You shouldchange the E-parameter for this atom and L-value in case.in1 (or trythe -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 forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for this ATOM and L (or use -in1new switch), checkRMTs !!!

:WARN : QTL-B valueeq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3:WARN : You shouldchange the E-parameter for this atom and L-value in case.in1 (or trythe -in1new switch)

In case .scf1 , I got :

 ATOMICSPHERE DEPENDENT PARAMETERS FOR ATOM La41 :e__0041: OVERALLENERGY PARAMETER IS 0.4297 OVERALLBASIS 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 LOCALORBITAL: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 LOCALORBITAL:E2_0041: E( 2)= 0.4297 E(BOTTOM)= -1.019 E(TOP)= -200.000 2 -1 196 APW+lo

-----------------------------------------------------------------------------------------------------------grep :DIS17.5STO-2.5LAO-relax-2.scf 

:DIS : CHARGEDISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817:DIS : CHARGEDISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983:DIS : CHARGEDISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573:DIS : CHARGEDISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527:DIS : CHARGEDISTANCE (14.7193539 for atom 37 spin 1) 2.0327942:DIS : CHARGEDISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238:DIS : CHARGEDISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297:DIS : CHARGEDISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601:DIS : CHARGEDISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259:DIS : CHARGEDISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455:DIS : CHARGEDISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198:DIS : CHARGEDISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819:DIS : CHARGEDISTANCE (15.2104067 for atom 37 spin 1) 2.1584848:DIS : CHARGEDISTANCE (15.3089188 for atom 41 spin 1) 2.1840266:DIS : CHARGEDISTANCE (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 regardsMohammed




   

  
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