date:20180412

Re: [Wien] LAPW2 error with spin orbit coupling

2018-04-12 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] Symmetry points in band structure

2018-04-12 Thread Peter Blaha


There are two solutions to the problem:

i) Do the original heusler compound in the supercell. (Change the 
substituted atom back to the original, but label it with a number (Al1 
or Si1), so that the symmetry remain low.


ii) Use fold2back, see unsupported software goodies at our home page.


Am 12.04.2018 um 16:56 schrieb Seyyed Mojtaba Alavi Sadr:

Hi,

I want to plot the band structure of Co(2) Ti Al(x) Si(1-x) compounds 
with x=0, 0.25, 0.5 (Full-heusler compounds). The space group of parent 
compound, i.e. x=0, is Fm_3m(#225). To simulate compounds with x=0.25 
and x=0.5 from the parent compound with x=0, the supercell program was 
used. Then the x-sgroup program chose space group Pm-3m(#221) for x=0.25 
and P4/mmm(#123) for 0.5. Everything is ok to this stage.


Now, I want to compare the band structure of above compounds. So I need 
to have band structure of them along a set of specific symmetry 
directions, for example: R – gamma – X – M – gamma. So I have to choose 
these points manually by XCrysden. But some points are not common in 
compound with x=0, 0.25, 0.5 as there are not some points in all of 
understudied compounds (for example: I could not find "R" point in 
compound with x=0).


Could you please help me to solve this problem?

Thank you



--
--
*Seyyed Mojtaba AlaviSadr*
//Assistant professor of condensed matter physics /(//Head of Basic 
Sciences Dept.)//

Department of Basic Sciences, Birjand University of Technology //
//Tel.: +98 56 32391298/


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--
--
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.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] Change 1 atom in 222 hafnia supercell

2018-04-12 Thread Gavin Abo



Thought of using "structeditor" (got to know from wien2k manual), 
terminal returns "command not found".


In the terminal, do you see something like this:

username@computername:~/wiendata/TiC$ structeditor
structeditor: command not found

To use structeditor, see section "9.28.1 Execution' on page 213 of the 
WIEN2k usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] 
and do similarly something like:


username@computername:~/wiendata/TiC$ octave
GNU Octave, version 3.8.1
...
octave:1> s=loadstruct("TiC.struct");
octave:2> showstruct(s);

What is the significance of input for "optional shift of all atoms by 
same amount" during supercell formation. What will happen if it is 
kept 0 (Zero).


Shifts typically seem to be kept at 0, such that the atomic positions 
are not moved by the value(s) entered.  It can be helpful in removing 
the "STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL" error:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06087.html

I also request you to share some articles (or their hyperlinks)  on 
importance of lattice type (P, F, B) for supercell.


The slide 5 in PB-getting_started3.pdf at the "Forces, structure 
optimization, supercells, surfaces, phonons" link might help, which is 
on the webpage:


http://susi.theochem.tuwien.ac.at/onlineworkshop/

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Re: [Wien] Change 1 atom in 222 hafnia supercell

2018-04-12 Thread Gavin Abo

Sounds fine to me, but keep in mind that if you change 1 inequivalent 
position in StructGen, it should also change all equivalent positions 
(seen in XCrySDen).  Say you have 1 inequivalent position that has 2 
equivalent positions.  So if you change the 1 inequivalent, would be 
changing 3 atoms instead of just 1.  So what you say would only work if 
you had 1 inequivalent position that has 0 equivalent positions.  It, 
however, should be possible to change the 2 equivalent positions into 
inequivalent positions using a special label in StructGen [ 
http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ].


On 4/12/2018 10:06 AM, Ashwani Kumar wrote:
Will it be fine to make supercell using supercell program and then 
call it in wien2k user interface by StructGen where i can change the 
way i want it (Rename 1 Hf atom ---> Ta, changed Z), save it and use 
it in further calculation.


thanks,
A. Kumar

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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  R0=.0

Re: [Wien] Change 1 atom in 222 hafnia supercell

2018-04-12 Thread Ashwani Kumar

Will it be fine to make supercell using supercell program and then call it
in wien2k user interface by StructGen where i can change the way i want it
(Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further
calculation.

thanks,
A. Kumar

On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Kumar 
wrote:

> Hi,
> Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one
> atom in the supercell. When i edit the super.struct file using vi editor ,
> 4 equivalent Hf atoms get replaced by Ta in supercell (viewed using
> xcrysden). Target Lattice type is P. I want to dope only one atom to
> supercell. How it can be done.
>
> Thought of using "structeditor" (got to know from wien2k manual), terminal
> returns "command not found".
>
> What is the significance of input for "optional shift of all atoms by same
> amount" during supercell formation. What will happen if it is kept 0
> (Zero). I also request you to share some articles (or their hyperlinks)  on
> importance of lattice type (P, F, B) for supercell.
>
> I am interested in finding out EFG at the dopant site.
>
> thanks,
> A. Kumar
>
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[Wien] Symmetry points in band structure

2018-04-12 Thread Seyyed Mojtaba Alavi Sadr

Hi,

I want to plot the band structure of Co(2) Ti Al(x) Si(1-x) compounds with
x=0, 0.25, 0.5 (Full-heusler compounds). The space group of parent
compound, i.e. x=0, is Fm_3m(#225). To simulate compounds with x=0.25 and
x=0.5 from the parent compound with x=0, the supercell program was used.
Then the x-sgroup program chose space group Pm-3m(#221) for x=0.25 and
P4/mmm(#123) for 0.5. Everything is ok to this stage.

Now, I want to compare the band structure of above compounds. So I need to
have band structure of them along a set of specific symmetry directions,
for example:  R – gamma – X – M – gamma. So I have to choose these points
manually by XCrysden. But some points are not common in compound with x=0,
0.25, 0.5 as there are not some points in all of understudied compounds
(for example: I could not find "R" point in compound with x=0).

Could you please help me to solve this problem?

Thank you


-- 
--
*Seyyed Mojtaba AlaviSadr*
*Assistant professor of condensed matter physics *
*(Head of Basic Sciences Dept.)Department of Basic Sciences,
Birjand University of Technology *
*Tel.: +98 56 32391298*
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[Wien] Change 1 atom in 222 hafnia supercell

2018-04-12 Thread Ashwani Kumar

Hi,
Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one
atom in the supercell. When i edit the super.struct file using vi editor ,
4 equivalent Hf atoms get replaced by Ta in supercell (viewed using
xcrysden). Target Lattice type is P. I want to dope only one atom to
supercell. How it can be done.

Thought of using "structeditor" (got to know from wien2k manual), terminal
returns "command not found".

What is the significance of input for "optional shift of all atoms by same
amount" during supercell formation. What will happen if it is kept 0
(Zero). I also request you to share some articles (or their hyperlinks)  on
importance of lattice type (P, F, B) for supercell.

I am interested in finding out EFG at the dopant site.

thanks,
A. Kumar
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Re: [Wien] L2-main-QTL-B-error

2018-04-12 Thread Ashwani Kumar

thanks for highlighting the thread.

thanks
A. Kumar

On Tue, Apr 10, 2018 at 5:31 PM, Ashwani Kumar 
wrote:

> I browsed through subscribers list for solution of the
> "L2-main-qtl-B-error". Found threads on "L2-main-qtl-B-error". Atleast i
> understood there is problem with the RMTs/L-value but how to correct the
> same i am still not sure. Then "new scheme" used for lapw initialization
> and then SCF executed successfully without any error. Is there any
> difference between new scheme and old scheme of init_lapw. ?.
>
> On Fri, Apr 6, 2018 at 9:13 PM, Ashwani Kumar 
> wrote:
>
>> Hi,
>>Aimed to calculate EFG of Hafnia (monoclinic). Got error message
>> "L2-main-QTL-B-Error". Please find the screenshots of Case.in1 file for
>> convenience.
>>
>> thanks
>> A. Kumar
>>
>
>
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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
>  0.000

[Wien] LAPW2 error with spin orbit coupling

2018-04-12 Thread Matthew D Redell

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
 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
 -45: X=0.3000 Y=0.9000 Z=0.06708528
Sr1NPT=  781  R0=.1 RMT=   2.5   Z:  38.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -46: X=0.7000 Y=0.1000 Z=0.33542639
  MULT= 2  ISPLIT= 8
 -46: X=0.3000

Re: [Wien] SCAN functional

2018-04-12 Thread tran

Yes. The orbitals (and therefore also the electron density and
magnetic moment) are determined by the potential (PBE).

On Thursday 2018-04-12 11:10, Nils Longshower wrote:

Date: Thu, 12 Apr 2018 11:10:18
From: Nils Longshower 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] SCAN functional

Ok, thanks!

But does this mean that I cannot calculate the magnetic moment with the SCAN 
functional, only energy vs volume ?

Best regards,
Nils

On Thu, Apr 12, 2018 at 9:40 AM, Nils Longshower  
wrote:
 Hi!

I would like to try the new SCAN functional in spin-polarized calculations.

Is there anything in addition to the instructions on p113 in the manual that 
need to be done in spin-polarized calculations? Are there
any specific parameters that need to be set or monitored (except IFFT, GMAX and 
the usual parameters to ensure high numerical precision
for meta-GGAs) ?

Is it okay to use the default case.inm_vresp file as it is, provided things 
converge?

Best regards,
Nils

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Re: [Wien] SCAN functional

2018-04-12 Thread Nils Longshower

Ok, thanks!

But does this mean that I cannot calculate the magnetic moment with the
SCAN functional, only energy vs volume ?

Best regards,
Nils

On Thu, Apr 12, 2018 at 9:40 AM, Nils Longshower 
wrote:

> Hi!
>
> I would like to try the new SCAN functional in spin-polarized calculations.
>
> Is there anything in addition to the instructions on p113 in the manual
> that need to be done in spin-polarized calculations? Are there any specific
> parameters that need to be set or monitored (except IFFT, GMAX and the
> usual parameters to ensure high numerical precision for meta-GGAs) ?
>
> Is it okay to use the default case.inm_vresp file as it is, provided
> things converge?
>
> Best regards,
> Nils
>
>
>
>
> 
>
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Re: [Wien] SCAN functional with spin polarization

2018-04-12 Thread tran


Hi,

Everything is the same as for spin-unpolarized calculations
(except that you need to execute runsp_lapw instead of run_lapw).
Be aware that energy functionals like SCAN are implemented only for the
energy and not for the potential (the PBE one is used by default).

FT

On Thursday 2018-04-12 10:28, Nils Longshower wrote:


Date: Thu, 12 Apr 2018 10:28:44
From: Nils Longshower 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] SCAN functional with spin polarization

Hi!

I would like to try the new SCAN functional in spin-polarized calculations.

Is there anything in addition to the instructions on p113 in the manual that 
need to be done in spin-polarized calculations? Are there
any specific parameters that need to be set or monitored (except IFFT, GMAX and 
the usual parameters to ensure high numerical
precision for meta-GGAs) ?

Is it okay to use the default case.inm_vresp file as it is, provided things 
converge?

Best regards,
Nils




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[Wien] SCAN functional with spin polarization

2018-04-12 Thread Nils Longshower

Hi!

I would like to try the new SCAN functional in spin-polarized calculations.

Is there anything in addition to the instructions on p113 in the manual
that need to be done in spin-polarized calculations? Are there any specific
parameters that need to be set or monitored (except IFFT, GMAX and the
usual parameters to ensure high numerical precision for meta-GGAs) ?

Is it okay to use the default case.inm_vresp file as it is, provided things
converge?

Best regards,
Nils
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Re: [Wien] LAPW2 error with spin orbit coupling

Re: [Wien] Symmetry points in band structure

Re: [Wien] Change 1 atom in 222 hafnia supercell

Re: [Wien] Change 1 atom in 222 hafnia supercell

Re: [Wien] LAPW2 error with spin orbit coupling

Re: [Wien] Change 1 atom in 222 hafnia supercell

[Wien] Symmetry points in band structure

[Wien] Change 1 atom in 222 hafnia supercell

Re: [Wien] L2-main-QTL-B-error

Re: [Wien] LAPW2 error with spin orbit coupling

[Wien] LAPW2 error with spin orbit coupling

Re: [Wien] SCAN functional

Re: [Wien] SCAN functional

Re: [Wien] SCAN functional with spin polarization

[Wien] SCAN functional with spin polarization

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