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 <[email protected]>
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 ‘.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+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: [email protected]
-----------------------------------------
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