Re: [Wien] LAPW2 error with spin orbit coupling

2018-04-14 Thread Matthew D Redell 
All,

First off, thank you all for your help. I did go in and replace that file
in SRC_lapwso and then recompiled. I still had some issues, but it seems
that including the -eece flag has resolved the issues.

Thanks so much,

Matt
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Re: [Wien] LAPW2 error with spin orbit coupling

2018-04-13 Thread Matthew D Redell 
Looking at the vector files, it appears as though the sto.vectorup is about
595.9 MB and the sto.vectorsoup is about 305.9 MB, so I don't know whether
or not the size of the file is the issue. I have, however noticed that
sometimes the compiler gives this issue. I recently had the 2018 compilers
downloaded and ran into an issue for non-supercell calculations, so I moved
to a 2017 version and it began working fine. I supposed maybe I need to
spend some time testing out different versions of the compilers. Thank you
for your help!
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Re: [Wien] LAPW2 error with spin orbit coupling

2018-04-13 Thread Peter Blaha 

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 0048563E  Unknown   Unknown  Unknown
lapw2c 004AC3FF  Unknown   Unknown  Unknown
lapw2c 004A9527  Unknown   Unknown  Unknown
lapw2c 0046B579  read_vec_ 164  
read_vec_tmp_.F
lapw2c 004452A6  l2main_   663  
l2main_tmp_.F
lapw2c 0045E920  MAIN__    718  
lapw2_tmp_.F

lapw2c 004036DE  Unknown   Unknown  Unknown
libc-2.17.so    2B504C7C0C05  
__libc_start_main Unknown  Unknown

lapw2c 004035E9  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=0.6000 Y=0.8000 Z=0.06708528
O 24   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM -37: X=0.4000 Y=0.2000 Z=0.33542639
   MULT= 2  ISPLIT= 8
  -37: X=0.6000 Y=0.8000 Z=0.33542639
O 25   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM -38: X=0.8000 Y=0.4000 Z=0.06708528
   MULT= 2  ISPLIT= 8
  -38: X=0.2000 Y=0.6000 Z=0.06708528
O 26   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM -39: X=0.8000 Y=0.4000 Z=0.33542639
   MULT= 2  ISPLIT= 8
  -39: X=0.2000 Y=0.6000 Z=0.33542639
O 27   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM -40: X=0. Y=0. Z=0.06708528
   MULT= 1  ISPLIT= 8
O 28   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM -41: X=0. Y=0. Z=0.33542639
   MULT= 1  ISPLIT= 8
O 29   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM -42: X=0.4000 Y=0.2000 Z=0.20125583
   MULT= 2  ISPLIT= 8
  -42: X=0.6000 Y=0.8000 Z=0.20125583
O 30   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM -43: X=0.8000 Y=0.4000 Z=0.20125583
   MULT= 2  ISPLIT= 8
  -43: X=0.2000 Y=0.6000 Z=0.20125583
O 31   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM -44: X=0. Y=0. Z=0.20125583
   MULT= 1  ISPLIT= 8
O 32   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
ATOM -45: X=0.7000 Y=0.1000 Z=0.06708528
   MULT= 2  ISPLIT= 8
   

Re: [Wien] LAPW2 error with spin orbit coupling

2018-04-12 Thread Gavin Abo 

While I don't know the solution to that error, I can provide some comments.

If I remember correctly, I think the "error during read" means one of 
two things.  Either the stoso.vectorsoup was partially written in the 
previous scf step or the stoso.vectorsoup was fully written but the 
lapw2 read function is unable to read it.


With the recent compilers, like the 2017 you are using, I believe it 
'might' be typically the later case that is occurring.  It also may be 
that this sporadic error occurs more often with very large size files.  
So perhaps the TiC exercise runs fine but a large supercell calculation 
crashes as an example.  If you check the file sizes of your calculation 
without spin orbit coupling (sto.vectorup) and with it 
(stoso.vectorsoup), how do they compare?  If stoso.vectorsoup is much 
larger, maybe it can help explain why the calculation without spin orbit 
coupling works fine.


This problem might not be new.  It may have started with about the 15.x 
Intel compilers:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html

Then, the problems seem to have continued up to the latest 2018 compilers:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html

As has been mentioned before, Intel may be breaking older file IO code 
to to improve its compliance with more recent

Fortran specifications:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html

If you haven't already done so, you may want to try compiling with 
-assume nobuffered_io to see if it removes the error or not:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html

If you are not using the fixed files for lapw2 (i.e., addtinv.f, 
l2main.F, timeinv1.f), you might also want to try and see if they might 
resolve the error or not:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17049.html

On 4/12/2018 6:36 AM, 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 0048563E Unknown   Unknown  Unknown
lapw2c 004AC3FF Unknown   Unknown  Unknown
lapw2c 004A9527 Unknown   Unknown  Unknown
lapw2c 0046B579 read_vec_ 164  
read_vec_tmp_.F
lapw2c 004452A6 l2main_   663  
l2main_tmp_.F
lapw2c 0045E920 MAIN__    718  
lapw2_tmp_.F

lapw2c 004036DE Unknown   Unknown  Unknown
libc-2.17.so  2B504C7C0C05  
__libc_start_main Unknown Unknown

lapw2c 004035E9 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=0.6000 Y=0.8000 Z=0.06708528
O 24   NPT=  781  R0=.00010 RMT=   1.74000 Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -37: X=0.4000 Y=0.2000 Z=0.33542639
  MULT= 2  ISPLIT= 8
 -37: X=0.6000 Y=0.8000 Z=0.33542639
O 25   NPT=  781  R0=.00010 RMT=   1.74000 Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -38: X=0.8000 Y=0.4000 Z=0.06708528
  MULT= 2  ISPLIT= 8
 -38: X=0.2000 Y=0.6000 Z=0.06708528
O 26   NPT=  781  R0=.00010 RMT=   1.74000 Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -39: X=0.8000 Y=0.4000 Z=0.33542639
  MULT= 2  ISPLIT= 8
 -39: X=0.2000 Y=0.6000 Z=0.33542639
O 27   NPT=  781  R0=.00010 RMT=   1.74000 Z:   8.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -40: X=0. Y=0. Z=0.06708528
  MULT= 1  ISPLIT= 8
O 28   NPT=  781 

Re: [Wien] LAPW2 error with spin orbit coupling

2018-04-12 Thread Laurence Marks 
I will not comment on the physical validity of adding oxygen vacancies to
STO surfaces.

I will say that correcting the over bonding of Ti-O with -eece is more
important than -so

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Apr 12, 2018, 7:36 AM 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  PCRoutineLine
> Source
> lapw2c 0048563E  Unknown   Unknown  Unknown
> lapw2c 004AC3FF  Unknown   Unknown  Unknown
> lapw2c 004A9527  Unknown   Unknown  Unknown
> lapw2c 0046B579  read_vec_ 164
> read_vec_tmp_.F
> lapw2c 004452A6  l2main_   663
> l2main_tmp_.F
> lapw2c 0045E920  MAIN__718
> lapw2_tmp_.F
> lapw2c 004036DE  Unknown   Unknown  Unknown
> libc-2.17.so
> 
> 2B504C7C0C05  __libc_start_main Unknown  Unknown
> lapw2c 004035E9  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=0.6000 Y=0.8000 Z=0.06708528
> O 24   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -37: X=0.4000 Y=0.2000 Z=0.33542639
>   MULT= 2  ISPLIT= 8
>  -37: X=0.6000 Y=0.8000 Z=0.33542639
> O 25   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -38: X=0.8000 Y=0.4000 Z=0.06708528
>   MULT= 2  ISPLIT= 8
>  -38: X=0.2000 Y=0.6000 Z=0.06708528
> O 26   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -39: X=0.8000 Y=0.4000 Z=0.33542639
>   MULT= 2  ISPLIT= 8
>  -39: X=0.2000 Y=0.6000 Z=0.33542639
> O 27   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -40: X=0. Y=0. Z=0.06708528
>   MULT= 1  ISPLIT= 8
> O 28   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -41: X=0. Y=0. Z=0.33542639
>   MULT= 1  ISPLIT= 8
> O 29   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -42: X=0.4000 Y=0.2000 Z=0.20125583
>   MULT= 2  ISPLIT= 8
>  -42: X=0.6000 Y=0.8000 Z=0.20125583
> O 30   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM -43: X=0.8000 Y=0.4000 Z=0.20125583
>   MULT= 2  ISPLIT= 8
>  -43: X=0.2000 Y=0.6000 Z=0.20125583
> O 31   NPT=  781  R0=.00010 RMT=   1.74000   Z:   8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>