[Wien] Optimization of atomic positions

Tue Mar 17 21:29:44 CET 2015

Start over in a new directory with your struct file.

Initialize the calculation.

run scf cycle (without optimize positions) and   -fc 1

save_lapw starting_structure

run scf cycle WITH optimization of positions

Am 17.03.2015 um 19:47 schrieb 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 optimize positions 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 regards
> Mohammed
>
>
>
>
> 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 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------