As was discussed before on the mailinglist:
When using a more recent ifort version (don't know exactly, probably
since 2016 ?), you should replace
get_noat.f in SRC_lapwso by a modified version (attached) and recompile.
Regards
On 04/12/2018 02:36 PM, Matthew D Redell wrote:
Hello,
I am currently trying to run a calculation in WIEN2k v17.1 on CentOS7
with Intel Parallel Studio XE 2017.6.064. I have been studying supercell
structures of SrTi O3 with oxygen vacancies on the surface. I am able to
run the calculation without spin orbit coupling just fine, but when I go
to include the spin orbit coupling, I receive the following error:
forrtl: severe (39): error during read, unit 10, file
WIEN2k/stoso/./stoso.vectorsoup
Image PC Routine Line Source
lapw2c 000000000048563E Unknown Unknown Unknown
lapw2c 00000000004AC3FF Unknown Unknown Unknown
lapw2c 00000000004A9527 Unknown Unknown Unknown
lapw2c 000000000046B579 read_vec_ 164
read_vec_tmp_.F
lapw2c 00000000004452A6 l2main_ 663
l2main_tmp_.F
lapw2c 000000000045E920 MAIN__ 718
lapw2_tmp_.F
lapw2c 00000000004036DE Unknown Unknown Unknown
libc-2.17.so <http://libc-2.17.so> 00002B504C7C0C05
__libc_start_main Unknown Unknown
lapw2c 00000000004035E9 Unknown Unknown Unknown
> stop error
This error occurs whether I am running in parallel mode or in single
mode and does not occur for structure without oxygen vacancies. I have
tried to track down the error in SRC_lapw2, but to no avail. If there
are any suggestions on how to correct this issue, it would be greatly
appreciated.
My Structure file:
MULT= 2 ISPLIT= 8
-36: X=0.60000000 Y=0.80000000 Z=0.06708528
O 24 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -37: X=0.40000000 Y=0.20000000 Z=0.33542639
MULT= 2 ISPLIT= 8
-37: X=0.60000000 Y=0.80000000 Z=0.33542639
O 25 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -38: X=0.80000000 Y=0.40000000 Z=0.06708528
MULT= 2 ISPLIT= 8
-38: X=0.20000000 Y=0.60000000 Z=0.06708528
O 26 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -39: X=0.80000000 Y=0.40000000 Z=0.33542639
MULT= 2 ISPLIT= 8
-39: X=0.20000000 Y=0.60000000 Z=0.33542639
O 27 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -40: X=0.00000000 Y=0.00000000 Z=0.06708528
MULT= 1 ISPLIT= 8
O 28 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -41: X=0.00000000 Y=0.00000000 Z=0.33542639
MULT= 1 ISPLIT= 8
O 29 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -42: X=0.40000000 Y=0.20000000 Z=0.20125583
MULT= 2 ISPLIT= 8
-42: X=0.60000000 Y=0.80000000 Z=0.20125583
O 30 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -43: X=0.80000000 Y=0.40000000 Z=0.20125583
MULT= 2 ISPLIT= 8
-43: X=0.20000000 Y=0.60000000 Z=0.20125583
O 31 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -44: X=0.00000000 Y=0.00000000 Z=0.20125583
MULT= 1 ISPLIT= 8
O 32 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -45: X=0.70000000 Y=0.10000000 Z=0.06708528
MULT= 2 ISPLIT= 8
-45: X=0.30000000 Y=0.90000000 Z=0.06708528
Sr1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -46: X=0.70000000 Y=0.10000000 Z=0.33542639
MULT= 2 ISPLIT= 8
-46: X=0.30000000 Y=0.90000000 Z=0.33542639
Sr2 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -47: X=0.90000000 Y=0.70000000 Z=0.06708528
MULT= 2 ISPLIT= 8
-47: X=0.10000000 Y=0.30000000 Z=0.06708528
Sr3 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -48: X=0.90000000 Y=0.70000000 Z=0.33542639
MULT= 2 ISPLIT= 8
-48: X=0.10000000 Y=0.30000000 Z=0.33542639
Sr4 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -49: X=0.50000000 Y=0.50000000 Z=0.06708528
MULT= 1 ISPLIT= 8
Sr5 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -50: X=0.50000000 Y=0.50000000 Z=0.33542639
MULT= 1 ISPLIT= 8
Sr6 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -51: X=0.70000000 Y=0.10000000 Z=0.20125583
MULT= 2 ISPLIT= 8
-51: X=0.30000000 Y=0.90000000 Z=0.20125583
Sr7 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -52: X=0.90000000 Y=0.70000000 Z=0.20125583
MULT= 2 ISPLIT= 8
-52: X=0.10000000 Y=0.30000000 Z=0.20125583
Sr8 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -53: X=0.50000000 Y=0.50000000 Z=0.20125583
MULT= 1 ISPLIT= 8
Sr9 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1 A 1 so. oper. type orig. index
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2 A 2
~
Many Thanks in advance!
Matt Redell
Graduate Assistant
Binghamton University Dept. of Phys.
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
subroutine get_nloat(lomax,nat,nloat)
integer i,l,k,ios
real*8, allocatable :: elo(:,:)
integer, allocatable :: LOCHECK(:,:)
nloat=0
!! allocate (elo(0:lomax,1:nloat))
allocate(LOCHECK(0:lomax,1:nat))
LOCHECK=0
!-b-reading case.in1 file----------
read(4,*,iostat=ios)
if (ios.ne.0) then
if (myid.eq.0) write(6,*) "Something wrong with case.in1 file"
CALL OUTERR('LAPWSO','Something wrong with case.in1 file')
stop 'case.in1 not present'
endif
read(4,*)
do J=1,nat
READ (4,*) EI, NLR,iapw
do I=1,NLR
READ (4,5000) L, EI, DE, EMAIN, iapw
if(l.gt.lomax) then
if (myid.eq.0) write(6,*) "lomax=",lomax," in modules.F too small for l=",l
CALL OUTERR('LAPWSO','lomax too small in modules.F')
STOP 'lomax too small'
endif
LOCHECK(L,J)=LOCHECK(L,J)+1
if (LOCHECK(L,J).gt.nloat) nloat=LOCHECK(L,J)
enddo
enddo
nloat=nloat+1
if (nloat.lt.4) nloat=4
!-e-reading case.in1 file----------
deallocate (LOCHECK)
5000 FORMAT (1X,I1,2F10.5,A4,i2)
! print*, "nloat=",nloat
!! ii=1
!! nloat=0
!! DO i=1,nat
!!
!! read(9)
!!
!! do
!! read(9,iostat=ios) elo(0:lomax,1:ii)
!! if (ios.ne.0) exit
!! ii=ii+1
!! backspace(9)
!! enddo
!!
!! nloat=ii
!!$ DO l = 0,lomax
!!$ DO k=1,ii-1
!!$ IF (elo(l,k).LT.(995.0d+0)) then
!!$ nloat=max(nloat,k)
!!$ endif
!!$ ENDDO
!!$ ENDDO
!! ENDDO
!! deallocate(elo)
!! rewind(9)
end subroutine get_nloat
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