subject:"\[Wien\] lapw2 error"

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
>

[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:

Re: [Wien] lapw2 error

2014-10-30 Thread Gavin Abo

I don't see a save_lapw step between runsp_lapw -p and initso_lapw 
[ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05130.html 
].  Without save_lapw, maybe there is some mixing of non-SO and SO files 
that lead to the error, because when I started with just your struct 
file and did:


init_lapw -b -sp -numk 2500
initso_lapw (default settings and no RLOs)
runsp_lapw -p -so

it seemed to run fine without the reported error for the 8 cycles that I 
tested it for.


On 10/29/2014 2:46 AM, Wanxiang Feng wrote:

Dear Prof. Blaha,

I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 
with the spin polarized case and SOC.  The standard flow is:


init_lapw -b -sp -numk 2500
runsp_lapw -p
initso_lapw
runsp_lapw -p -so

The runsp_lapw -p can normally finish, but the runsp_lapw -p -so 
always gives a error L2main - QTL-B Error.


I have searched the mailing list and tried many times to adjust the 
linear energy of every atom, but I never succeeded.


Attachment is the structure file, could you help me to find out the 
reason?


Thanks in advance.

W. Feng
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[Wien] lapw2 error

2014-10-29 Thread Wanxiang Feng

Dear Prof. Blaha,I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 with the spin polarized case and SOC. Thestandardflow is:init_lapw -b -sp -numk 2500runsp_lapw -pinitso_lapwrunsp_lapw -p -soThe “runsp_lapw -p" can normallyfinish, but the "runsp_lapw -p -so" always gives a error “L2main - QTL-B Error”.I have searched the mailing list and tried many times to adjust the linear energy of every atom, but I never succeeded.Attachment is the structure file, could you help me to find out the reason?Thanks in advance.W. Feng

LaSbTe3.struct
Description: Binary data
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Re: [Wien] lapw2 error

2014-10-29 Thread Peter Blaha


Not with this information.

On 10/29/2014 09:46 AM, Wanxiang Feng wrote:

Dear Prof. Blaha,

I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 with
the spin polarized case and SOC.  The standard flow is:

init_lapw -b -sp -numk 2500
runsp_lapw -p
initso_lapw
runsp_lapw -p -so

The “runsp_lapw -p can normally finish, but the runsp_lapw -p -so
always gives a error “L2main - QTL-B Error”.

I have searched the mailing list and tried many times to adjust the
linear energy of every atom, but I never succeeded.

Attachment is the structure file, could you help me to find out the reason?

Thanks in advance.

W. Feng






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  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] lapw2 error

2014-03-28 Thread ben amara imen

Hello,

I'm working on a  magnetic compound . I do the SCF (runsp_lapw) and it went
well. Then to calculate the DOS, I executed the command ''x lapw2-qtl'' but
I have this error in lapw2 !! :

Error in LAPW2
   'LAPW2'  -can't open unit 18
  'LAPW2'filename :  case.vsp
  'LAPW2' Status: old  form : formatted


what can I do to overcome my probleme , can someone helps me please and
Thanks in advance

Best  Regards
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Re: [Wien] lapw2 error

2014-03-28 Thread McDermott Eamon John Gordon

You must run add -up and -dn to your command. 

Regards,

--
Eamon

 On Mar 28, 2014, at 10:15 AM, ben amara imen imen.benama...@gmail.com 
 wrote:
 
 Hello, 
 
 I'm working on a  magnetic compound . I do the SCF (runsp_lapw) and it went 
 well. Then to calculate the DOS, I executed the command ''x lapw2-qtl'' but I 
 have this error in lapw2 !! :
 
 Error in LAPW2
'LAPW2'  -can't open unit 18
   'LAPW2'filename :  case.vsp
   'LAPW2' Status: old  form : formatted   
  
 
 what can I do to overcome my probleme , can someone helps me please and 
 Thanks in advance
 
 Best  Regards
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[Wien] lapw2 error.

2012-11-12 Thread Peter Blaha

I don't know if -almd and -band works properly together. Never tried.

In any case, check your lapw2.def and case.in2(c) file. The -band option
should change TETRA to ROOT and ALSO set QTL (instead of TOT or FOR) in 
case.in2.

If the Fermi-method is still TETRA, it stops since it finds out that
you bandstructure-kmesh is of course incompatible with TETRA.


Am 12.11.2012 08:08, schrieb Song, Young Joon:
 Dear All.

 Hello. I use the WIEN2k-version 11.1 and the implemented Wien2TRIQS.

 Test material is 'SrVO3' and LDA calculation is converged.

 But, I got error message when I run 'x lapw2 -almd -band' like below.

   Error in LAPW2
   'FERMI' - number of k-points inconsistent when reading kgen
   'FERMI' - check IN1 and KGEN files!


 Please, give me a advice. Thank you.  


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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: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] lapw2 error

2012-05-11 Thread ben amara imen

I work on supercell.when i optimize the cell's volume , the following error
appears:
Error in LAPW2
 'FERMI' - EFERMI OUT OF ENERGY RANGE
 'FERMI' - STOP IN EFI
 'FERMI' - ENERGY OF LOWER BOUND :
0.46445
 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :
51.69435
 'FERMI' - ENERGY OF UPPER BOUND :
0.46445
 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :
51.69438
 'FERMI' - ADD
51.03704
 'FERMI' - SOS
0..........000
 'FERMI' - NOS
**
 what means ?? can you help me please
thanks in advance
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[Wien] lapw2 error

2012-05-11 Thread Peter Blaha

Either   NUME  in SRC_lapw1/param.inc   is too small ???

Or change the k-mesh
or the FERMI method  (TEMPS)

Am 11.05.2012 13:45, schrieb ben amara imen:
 I work on supercell.when i optimize the cell's volume , the following error 
 appears:
 Error in LAPW2
 'FERMI' - EFERMI OUT OF ENERGY RANGE
 'FERMI' - STOP IN EFI
 'FERMI' - ENERGY OF LOWER BOUND :   0.46445
 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :  51.69435
 'FERMI' - ENERGY OF UPPER BOUND :   0.46445
 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  51.69438
 'FERMI' - ADD   51.03704
 'FERMI' - SOS 0..........000
 'FERMI' - NOS **
   what means ?? can you help me please
 thanks in advance



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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: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
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Re: [Wien] LAPW2 error with spin orbit coupling

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[Wien] LAPW2 error with spin orbit coupling

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[Wien] lapw2 error

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[Wien] lapw2 error.

[Wien] lapw2 error

[Wien] lapw2 error

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