Re: [Wien] lapwdm error for non-magnetic calculation with SOC

[Md. Fhokrul Islam]

Thanks, Prof Blaha for the clarification.

Fhokrul

From: Wien  on behalf of Peter Blaha 

Sent: Monday, July 15, 2019 12:31 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] lapwdm error for non-magnetic calculation with SOC

lapwdm can only be used in a spin-polarized calculation.

Therefore your errors.

However, it is of course possible to "cheat" and copy the
non-spinpolarized files to the spin-polarized ones.
Thus I suppose it is ok.

On 7/15/19 11:36 AM, Md. Fhokrul Islam wrote:
> Hi Prof. Blaha and Wien2k users,
>
> I am trying to run lapwdm to calculate the surface spin components of
> Bi2Se3 doped with non-magnetic impurity (x lapwdm -p -c -so). But the
> job crashes with the error:
>
> forrtl: severe (24): end-of-file during read, unit 19, file
> /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/BiSeSb.vspdn
>
> Since it is a non-magnetic calculation, it has only BiSeSb.vsp file and
> BiSeSb.vspdn and BiSeSb.vspup files are empty. So I am not sure why it
> is trying to read from .vspdn  file.
>
> If I copy .vsp file to .vspdn and run again, it gives a different error:
>
> forrtl: severe (24): end-of-file during read, unit 10, file
> /lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/./BiSeSb.vectorso_1dn_1
>
> Again, these .vectorso_1dn_1 files are empty but if I copy .vectorso_1
> to .vectorso_1dn_1 .. etc then it works and creates .scfdm files. But I
> am not sure if this is the right way to do it.
>
> I am wondering if there is a way to fix it without manually copying
> files to dn files.
>
>
> Thanks,
> Fhokrul
>
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--
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[Wien] lapwdm error for non-magnetic calculation with SOC

[Md. Fhokrul Islam]

Hi Prof. Blaha and Wien2k users,

I am trying to run lapwdm to calculate the surface spin components of Bi2Se3 
doped with non-magnetic impurity (x lapwdm -p -c -so). But the job crashes with 
the error:

forrtl: severe (24): end-of-file during read, unit 19, file 
/lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/BiSeSb.vspdn

Since it is a non-magnetic calculation, it has only BiSeSb.vsp file and 
BiSeSb.vspdn and BiSeSb.vspup files are empty. So I am not sure why it is 
trying to read from .vspdn  file.

If I copy .vsp file to .vspdn and run again, it gives a different error:

forrtl: severe (24): end-of-file during read, unit 10, file 
/lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/NonMagnetic/BiSeSb/./BiSeSb.vectorso_1dn_1

Again, these .vectorso_1dn_1 files are empty but if I copy .vectorso_1 to 
.vectorso_1dn_1 .. etc then it works and creates .scfdm files. But I am not 
sure if this is the right way to do it.

I am wondering if there is a way to fix it without manually copying files to dn 
files.


Thanks,
Fhokrul
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Re: [Wien] LAPWDM crashing on SOC calculation

[Tuvshin D]

  
  

 Truly appreciate all fruitful advices. Learned quite few things today, it’ll 
help a lot in all my future WIEN2k calculations.
  

  
  

  
  
>   
> On May 10, 2019 at 23:23,   (mailto:pbl...@theochem.tuwien.ac.at)>  wrote:
>   
>   
>   
>   >  I run initso_lapw for both directions on saved scf job by choosing "I  
> >  have SP case" (run symmetso). Should I then use new structure for SO  
> >  calculations?
>
> Yes of course. Please check previous posts on magnetocrystalline anisotropy.
>
>
> >  Also, how do I convert total energy with other results (eg. my system  
> >  gives -85014 Ry which is over -1MeV, it had around -160eV on vasp)
>
> VASP is a pseudopotential method and the energies are not comparable.  
> Anyway, the absolute value of a total energy is meaningless (change PBE  
> to LDA), only energy differences are important.
>
> >   
> >   
> >   
> >   
> >   
> >  Mailtrack  
> >   
> > 
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> >
> >  05/10/19, 10:02:28 PM  
> >   
> >   
> >  On Fri, May 10, 2019 at 2:22 PM Peter Blaha  
> >   mailto:pbl...@theochem.tuwien.ac.at>>  
> > wrote:
> >   
> >  Most likely, for M=(11-2) the symmetry is not correct anymore.
> >   
> >  Did you run initso (and symmetso) again for the new direction ?
> >   
> >  Or, better, do all directions with a "common" lower symmetry.
> >   
> >  PS: Otherwise, check erroro and outputdm* files for error messages.
> >   
> >  Am 10.05.2019 um 04:03 schrieb Tuvshin D:
> >   >  Hello experts, i've been calculating MAE (Magnetic Anisotropy
> >  Energy)
> >   >  with energy difference of [111] and [11-2] direction with SOC
> >   >  calculation. Without U+ effect the MAE is found nicely, but with
> >   >  inclusion of -orb tag the [111] direction is running normally but
> >  [11-2]
> >   >  direction is constantly crashing in LAPWDM. Last line of .dayfile
> >  follows:
> >   >
> >   >   >  lapwdm -up -p -c -so (10:34:32) running LAPWDM in
> >  parallel mode
> >   >  ** LAPWDM crashed!
> >   >  error: command /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so
> >   >  uplapwdm.def failed
> >   >
> >   >   >  stop error
> >   >
> >   >  Every input file (expect magnetization direction) is same between
> >  [111]
> >   >  which finishes normally and [11-2] which constantly crashing. Any
> >  tips
> >   >  on how to make it running?
> >   >
> >   >
> >   >
> >   >
> >   >  Mailtrack
> >   >
> >   
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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
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> --  
>
>  P.Blaha
> --
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> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] LAPWDM crashing on SOC calculation

[Peter Blaha]

I run initso_lapw for both directions on saved scf job by choosing "I 
have SP case" (run symmetso). Should I then use new structure for SO 
calculations?


Yes of course. Please check previous posts on magnetocrystalline anisotropy.


Also, how do I convert total energy with other results (eg. my system 
gives -85014 Ry which is over -1MeV, it had around -160eV on vasp)


VASP is a pseudopotential method and the energies are not comparable. 
Anyway, the absolute value of a total energy is meaningless (change PBE 
to LDA), only energy differences are important.








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On Fri, May 10, 2019 at 2:22 PM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:


Most likely, for M=(11-2) the symmetry is not correct anymore.

Did you run  initso (and symmetso) again for the new direction ?

Or, better, do all directions with a "common" lower symmetry.

PS: Otherwise, check erroro and outputdm* files for error messages.

Am 10.05.2019 um 04:03 schrieb Tuvshin D:
 > Hello experts, i've been calculating MAE (Magnetic Anisotropy
Energy)
 > with energy difference of [111] and [11-2] direction with SOC
 > calculation. Without U+ effect the MAE is found nicely, but with
 > inclusion of -orb tag the [111] direction is running normally but
[11-2]
 > direction is constantly crashing in LAPWDM. Last line of .dayfile
follows:
 >
 >  >   lapwdm -up -p -c -so        (10:34:32) running LAPWDM in
parallel mode
 > **  LAPWDM crashed!
 > error: command   /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so
 > uplapwdm.def   failed
 >
 >  >   stop error
 >
 > Every input file (expect magnetization direction) is same between
[111]
 > which finishes normally and [11-2] which constantly crashing. Any
tips
 > on how to make it running?
 >
 >
 >
 >
 > Mailtrack
 >



 >       Sender notified by
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 > 05/10/19, 11:01:38 AM
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 >

-- 
--

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Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
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Re: [Wien] LAPWDM crashing on SOC calculation

[Tuvshin D]

Thank you so much for reply, professor Blaha.

I run initso_lapw for both directions on saved scf job by choosing "I have
SP case" (run symmetso). Should I then use new structure for SO
calculations?

Also, how do I convert total energy with other results (eg. my system gives
-85014 Ry which is over -1MeV, it had around -160eV on vasp)





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On Fri, May 10, 2019 at 2:22 PM Peter Blaha 
wrote:

> Most likely, for M=(11-2) the symmetry is not correct anymore.
>
> Did you run  initso (and symmetso) again for the new direction ?
>
> Or, better, do all directions with a "common" lower symmetry.
>
> PS: Otherwise, check erroro and outputdm* files for error messages.
>
> Am 10.05.2019 um 04:03 schrieb Tuvshin D:
> > Hello experts, i've been calculating MAE (Magnetic Anisotropy Energy)
> > with energy difference of [111] and [11-2] direction with SOC
> > calculation. Without U+ effect the MAE is found nicely, but with
> > inclusion of -orb tag the [111] direction is running normally but [11-2]
> > direction is constantly crashing in LAPWDM. Last line of .dayfile
> follows:
> >
> >  >   lapwdm -up -p -c -so(10:34:32) running LAPWDM in parallel
> mode
> > **  LAPWDM crashed!
> > error: command   /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so
> > uplapwdm.def   failed
> >
> >  >   stop error
> >
> > Every input file (expect magnetization direction) is same between [111]
> > which finishes normally and [11-2] which constantly crashing. Any tips
> > on how to make it running?
> >
> >
> >
> >
> > Mailtrack
> > <
> https://mailtrack.io?utm_source=gmail_medium=signature_campaign=signaturevirality5;>
>
> >   Sender notified by
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> > 05/10/19, 11:01:38 AM
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> >
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>
> --
> --
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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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Re: [Wien] LAPWDM crashing on SOC calculation

[Peter Blaha]

Most likely, for M=(11-2) the symmetry is not correct anymore.

Did you run  initso (and symmetso) again for the new direction ?

Or, better, do all directions with a "common" lower symmetry.

PS: Otherwise, check erroro and outputdm* files for error messages.

Am 10.05.2019 um 04:03 schrieb Tuvshin D:
Hello experts, i've been calculating MAE (Magnetic Anisotropy Energy) 
with energy difference of [111] and [11-2] direction with SOC 
calculation. Without U+ effect the MAE is found nicely, but with 
inclusion of -orb tag the [111] direction is running normally but [11-2] 
direction is constantly crashing in LAPWDM. Last line of .dayfile follows:


 >   lapwdm -up -p -c -so        (10:34:32) running LAPWDM in parallel mode
**  LAPWDM crashed!
error: command   /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so 
uplapwdm.def   failed


 >   stop error

Every input file (expect magnetization direction) is same between [111] 
which finishes normally and [11-2] which constantly crashing. Any tips 
on how to make it running?





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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] LAPWDM crashing on SOC calculation

[Tuvshin D]

Hello experts, i've been calculating MAE (Magnetic Anisotropy Energy) with
energy difference of [111] and [11-2] direction with SOC calculation.
Without U+ effect the MAE is found nicely, but with inclusion of -orb tag
the [111] direction is running normally but [11-2] direction is constantly
crashing in LAPWDM. Last line of .dayfile follows:

>   lapwdm -up -p -c -so(10:34:32) running LAPWDM in parallel mode
**  LAPWDM crashed!
error: command   /home/tuvshin/WIEN2k/lapwdmcpara -up -c -so uplapwdm.def
 failed

>   stop error

Every input file (expect magnetization direction) is same between [111]
which finishes normally and [11-2] which constantly crashing. Any tips on
how to make it running?




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Re: [Wien] LAPWDM crashed - forrtl: severe (39): error during read, unit 9, file .../.vectorup

[Rui Mario da Silva Costa]

Installed the version 18.0.0 of ifort and it is now working. 

Thank you very much. 


Best regards,
Rui Costa.

---

Rui Mário Costa
up201100...@fc.up.pt 
Estudante

FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DO PORTO
Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal
www.fc.up.pt [1] 


A 2017-10-04 16:35, Gavin Abo escreveu:

Try a different ifort compiler version or a different compiler (such as gfortran).  That error is likely to be caused by a bug in the version of the compiler that you are using: 


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html

On 10/4/2017 7:09 AM, Rui Mario da Silva Costa wrote: 

Dear WIEN2k users, 

I am trying to do an AFM GGA+U simulation on GdMnO3, for this I created a supercell to define the up and down spins and every time I run the simulation with U, it crashes in the first cycle with the message "forrtl: severe (39): error during read, unit 9, file (...)/case.vectorup" and the .dayfile says "LAPWDM crashed". 

I tried doing the simulations in serial and parallel mode but both give the same error and without the "-orb" option the simulation runs fine. Also, if I try to do a ferromagnetic simulation in the original structure (i.e., no supercell) with U, the simulation runs fine as well. 

I am running WIEN2k_14.2 and have the 2016.3.210 ifort version. 

1) OUTPUT ERROR 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_1
Image PC Routine Line Source 
lapwdmc 0042D1F3 Unknown Unknown Unknown

lapwdmc 0044A634 Unknown Unknown Unknown
lapwdmc 0040F170 l2main_ 141 l2main_tmp.f
lapwdmc 004146CC MAIN__ 267 lapwdm.f
lapwdmc 00402F1E Unknown Unknown Unknown
libc.so.6 2B216F519F45 Unknown Unknown Unknown
lapwdmc 00402E29 Unknown Unknown Unknown 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_2
(...) 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_3
(...) 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_4
(...) 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_5
(...) 

2) .DAYFILE 


start (Wed Oct 4 11:46:56 WEST 2017) with lapw0 (40/99 to go)
cycle 1 (Wed Oct 4 11:46:56 WEST 2017) (40/99 to go)
(...)

lapw2 -dn -p -c -orb (11:53:37) running LAPW2 in parallel mode

localhost 11.0u 0.4s 0:11.86 97.2% 0+0k 8+80808io 0pf+0w
localhost 10.9u 0.4s 0:11.45 99.3% 0+0k 0+70680io 0pf+0w
localhost 11.0u 0.3s 0:11.94 95.3% 0+0k 0+70680io 0pf+0w
localhost 10.9u 0.4s 0:11.55 98.6% 0+0k 0+70680io 0pf+0w
localhost 5.1u 0.1s 0:05.28 99.2% 0+0k 8+70680io 0pf+0w
Summary of lapw2para:
localhost user=48.9 wallclock=52.08
52.1u 1.9s 0:21.79 248.3% 0+0k 24+436080io 0pf+0w

lapwdm -up -p -c (11:53:59) running LAPWDM in parallel mode

** LAPWDM crashed!
0.0u 0.0s 0:06.37 1.8% 0+0k 0+880io 0pf+0w
error: command /home/meu-pc/Programs/WIEN2k/WIEN2k_14.2/lapwdmcpara -up -c uplapwdm.def failed 

stop error 


3) UPLAPWDM_X.ERROR FILES, X=1,2,3,4,5 

Error in LAPW2DM 

4) UPLAPWDM.ERROR FILE 

**  Error in Parallel LAPWDM 

5) LS -ALSRT *VECTOR* 


165624 -rw-r--r-- 1 meu-pc meu-pc 169595850 Oct 4 11:05 GdMnO3_AFM.vectorup
165628 -rw-r--r-- 1 meu-pc meu-pc 169596218 Oct 4 11:11 GdMnO3_AFM.vectordn
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 GdMnO3_AFM.vectorup_2
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 GdMnO3_AFM.vectorup_4
36700 -rw-r--r-- 1 meu-pc meu-pc 37580076 Oct 4 11:49 GdMnO3_AFM.vectorup_1
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:49 GdMnO3_AFM.vectorup_3
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:50 GdMnO3_AFM.vectorup_5
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 GdMnO3_AFM.vectordn_4
36652 -rw-r--r-- 1 meu-pc meu-pc 37530544 Oct 4 11:52 GdMnO3_AFM.vectordn_1
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:52 GdMnO3_AFM.vectordn_3
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 GdMnO3_AFM.vectordn_2
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:53 GdMnO3_AFM.vectordn_5 

I found that the 14.2 WIEN2k version gave an error in LAPW2DM and that it has a patch (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html) but that was for simulations with spin-orbit, which mine do not have. Does this have anything to do with my error, if not, what can I do to fix this? 

Thank you for your help. 


Best regards,
Rui Costa.


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Re: [Wien] LAPWDM crashed - forrtl: severe (39): error during read, unit 9, file .../.vectorup

[Gavin Abo]

Try a different ifort compiler version or a different compiler (such as 
gfortran).  That error is likely to be caused by a bug in the version of 
the compiler that you are using:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html

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

On 10/4/2017 7:09 AM, Rui Mario da Silva Costa wrote:


Dear WIEN2k users,

I am trying to do an AFM GGA+U simulation on GdMnO3, for this I 
created a supercell to define the up and down spins and every time I 
run the simulation with U, it crashes in the first cycle with the 
message "forrtl: severe (39): error during read, unit 9, file 
(...)/case.vectorup" and the .dayfile says "LAPWDM crashed".


I tried doing the simulations in serial and parallel mode but both 
give the same error and without the "-orb" option the simulation runs 
fine. Also, if I try to do a ferromagnetic simulation in the original 
structure (i.e., no supercell) with U, the simulation runs fine as well.


I am running WIEN2k_14.2 and have the 2016.3.210 ifort version.

*1) Output error*

forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_1

Image PC Routine Line Source
lapwdmc 0042D1F3 Unknown Unknown Unknown
lapwdmc 0044A634 Unknown Unknown Unknown
lapwdmc 0040F170 l2main_ 141 l2main_tmp.f
lapwdmc 004146CC MAIN__ 267 lapwdm.f
lapwdmc 00402F1E Unknown Unknown Unknown
libc.so.6 2B216F519F45 Unknown Unknown Unknown
lapwdmc 00402E29 Unknown Unknown Unknown

forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_2

(...)

forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_3

(...)

forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_4

(...)

forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_5

(...)

*2) .dayfile*

start (Wed Oct 4 11:46:56 WEST 2017) with lapw0 (40/99 to go)
cycle 1 (Wed Oct 4 11:46:56 WEST 2017) (40/99 to go)
(...)
> lapw2 -dn -p -c -orb (11:53:37) running LAPW2 in parallel mode
localhost 11.0u 0.4s 0:11.86 97.2% 0+0k 8+80808io 0pf+0w
localhost 10.9u 0.4s 0:11.45 99.3% 0+0k 0+70680io 0pf+0w
localhost 11.0u 0.3s 0:11.94 95.3% 0+0k 0+70680io 0pf+0w
localhost 10.9u 0.4s 0:11.55 98.6% 0+0k 0+70680io 0pf+0w
localhost 5.1u 0.1s 0:05.28 99.2% 0+0k 8+70680io 0pf+0w
Summary of lapw2para:
localhost user=48.9 wallclock=52.08
52.1u 1.9s 0:21.79 248.3% 0+0k 24+436080io 0pf+0w
> lapwdm -up -p -c (11:53:59) running LAPWDM in parallel mode
** LAPWDM crashed!
0.0u 0.0s 0:06.37 1.8% 0+0k 0+880io 0pf+0w
error: command /home/meu-pc/Programs/WIEN2k/WIEN2k_14.2/lapwdmcpara 
-up -c uplapwdm.def failed


> stop error

*3) uplapwdm_x.error files, x=1,2,3,4,5*

Error in LAPW2DM

*4) uplapwdm.error file*

**  Error in Parallel LAPWDM

*5) ls -alsrt *vector**

165624 -rw-r--r-- 1 meu-pc meu-pc 169595850 Oct 4 11:05 
GdMnO3_AFM.vectorup
165628 -rw-r--r-- 1 meu-pc meu-pc 169596218 Oct 4 11:11 
GdMnO3_AFM.vectordn
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 
GdMnO3_AFM.vectorup_2
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 
GdMnO3_AFM.vectorup_4
36700 -rw-r--r-- 1 meu-pc meu-pc 37580076 Oct 4 11:49 
GdMnO3_AFM.vectorup_1
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:49 
GdMnO3_AFM.vectorup_3
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:50 
GdMnO3_AFM.vectorup_5
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 
GdMnO3_AFM.vectordn_4
36652 -rw-r--r-- 1 meu-pc meu-pc 37530544 Oct 4 11:52 
GdMnO3_AFM.vectordn_1
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:52 
GdMnO3_AFM.vectordn_3
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 
GdMnO3_AFM.vectordn_2
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:53 
GdMnO3_AFM.vectordn_5


I found that the 14.2 WIEN2k version gave an error in LAPW2DM and that 
it has a patch 
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html) 
but that was for simulations with spin-orbit, which mine do not have. 
Does this have anything to do with my error, if not, what can I do to 
fix this?


Thank you for your help.

Best regards,
Rui Costa.

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[Wien] LAPWDM crashed - forrtl: severe (39): error during read, unit 9, file .../.vectorup

[Rui Mario da Silva Costa]

Dear WIEN2k users, 


I am trying to do an AFM GGA+U simulation on GdMnO3, for this I created
a supercell to define the up and down spins and every time I run the
simulation with U, it crashes in the first cycle with the message
"forrtl: severe (39): error during read, unit 9, file
(...)/case.vectorup" and the .dayfile says "LAPWDM crashed". 


I tried doing the simulations in serial and parallel mode but both give
the same error and without the "-orb" option the simulation runs fine.
Also, if I try to do a ferromagnetic simulation in the original
structure (i.e., no supercell) with U, the simulation runs fine as well.


I am running WIEN2k_14.2 and have the 2016.3.210 ifort version. 

1) OUTPUT ERROR 


forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_1
Image PC Routine Line Source 
lapwdmc 0042D1F3 Unknown Unknown Unknown

lapwdmc 0044A634 Unknown Unknown Unknown
lapwdmc 0040F170 l2main_ 141 l2main_tmp.f
lapwdmc 004146CC MAIN__ 267 lapwdm.f
lapwdmc 00402F1E Unknown Unknown Unknown
libc.so.6 2B216F519F45 Unknown Unknown Unknown
lapwdmc 00402E29 Unknown Unknown Unknown 


forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_2
(...) 


forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_3
(...) 


forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_4
(...) 


forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_5
(...) 

2) .DAYFILE 


start (Wed Oct 4 11:46:56 WEST 2017) with lapw0 (40/99 to go)
cycle 1 (Wed Oct 4 11:46:56 WEST 2017) (40/99 to go)
(...)

lapw2 -dn -p -c -orb (11:53:37) running LAPW2 in parallel mode

localhost 11.0u 0.4s 0:11.86 97.2% 0+0k 8+80808io 0pf+0w
localhost 10.9u 0.4s 0:11.45 99.3% 0+0k 0+70680io 0pf+0w
localhost 11.0u 0.3s 0:11.94 95.3% 0+0k 0+70680io 0pf+0w
localhost 10.9u 0.4s 0:11.55 98.6% 0+0k 0+70680io 0pf+0w
localhost 5.1u 0.1s 0:05.28 99.2% 0+0k 8+70680io 0pf+0w
Summary of lapw2para:
localhost user=48.9 wallclock=52.08
52.1u 1.9s 0:21.79 248.3% 0+0k 24+436080io 0pf+0w

lapwdm -up -p -c (11:53:59) running LAPWDM in parallel mode

** LAPWDM crashed!
0.0u 0.0s 0:06.37 1.8% 0+0k 0+880io 0pf+0w
error: command /home/meu-pc/Programs/WIEN2k/WIEN2k_14.2/lapwdmcpara -up
-c uplapwdm.def failed 

stop error 


3) UPLAPWDM_X.ERROR FILES, X=1,2,3,4,5 

Error in LAPW2DM 

4) UPLAPWDM.ERROR FILE 

**  Error in Parallel LAPWDM 

5) LS -ALSRT *VECTOR* 


165624 -rw-r--r-- 1 meu-pc meu-pc 169595850 Oct 4 11:05
GdMnO3_AFM.vectorup
165628 -rw-r--r-- 1 meu-pc meu-pc 169596218 Oct 4 11:11
GdMnO3_AFM.vectordn
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49
GdMnO3_AFM.vectorup_2
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49
GdMnO3_AFM.vectorup_4
36700 -rw-r--r-- 1 meu-pc meu-pc 37580076 Oct 4 11:49
GdMnO3_AFM.vectorup_1
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:49
GdMnO3_AFM.vectorup_3
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:50
GdMnO3_AFM.vectorup_5
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52
GdMnO3_AFM.vectordn_4
36652 -rw-r--r-- 1 meu-pc meu-pc 37530544 Oct 4 11:52
GdMnO3_AFM.vectordn_1
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:52
GdMnO3_AFM.vectordn_3
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52
GdMnO3_AFM.vectordn_2
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:53
GdMnO3_AFM.vectordn_5 


I found that the 14.2 WIEN2k version gave an error in LAPW2DM and that
it has a patch
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html)
but that was for simulations with spin-orbit, which mine do not have.
Does this have anything to do with my error, if not, what can I do to
fix this? 

Thank you for your help. 


Best regards,
Rui Costa.___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] lapwdm program with B3Pw91 functional

[Peter Blaha]

You should probably repeat this.

I can hardly believe that changing alpha to 0.1 makes the orbital moment 
exactly zero. Even plain GGA should give you some moment (at least as 
some spin-moment is still present)



Dear Peter
thanks for your reply
 Maybe you forgot to add   -so  for the second calculation ?
no I didn't forget -so.
I check the log file. this file  shows that there is -so switch in SCF 
calculations (I putted a section of this file in my first email).

I  run the lapwdm program similar to log that is:
x lapwdm -up -p -so -c
program is done with any error.(i check it again)
but when I check the case.scfdmup see that orb contribution is zero
[yazdani@cm6 case]$ cat case.scfdmup
 Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=   I
  Xls(l,s) = L(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP001  3 0.0 0.0 0.0 0.0
:XOP002  3 0.0 0.0 0.0 0.0
[yazdani@cm6case]$
while when I grep the ORB001 in the scf file see that orbital magnetic 
moment isn't zero.
I also follow similar process for the alpha=0.2 and see non zero orb 
contribution in the case.scfdmup.
As I said in the second email I run this program for the Ni as sample 
and drive non zero orb contribution.

I see this problem for my case with B3Pw91 with alpha=0.1 functional.




--

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

--
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Re: [Wien] lapwdm program with B3Pw91 functional

[Majid Yazdani]

Dear Peter
 You should probably repeat this.
what's your purpose?
 I must repeat which calculations? scf or lapwdm?

 I can hardly believe that changing alpha to 0.1 makes the orbital moment
exactly zero. Even plain GGA should give you some moment
why do you have this believe?
 base on my results? or other things?
thanks



On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 You should probably repeat this.

 I can hardly believe that changing alpha to 0.1 makes the orbital moment
 exactly zero. Even plain GGA should give you some moment (at least as some
 spin-moment is still present)



 Dear Peter
 thanks for your reply
  Maybe you forgot to add   -so  for the second calculation ?
 no I didn't forget -so.
 I check the log file. this file  shows that there is -so switch in SCF
 calculations (I putted a section of this file in my first email).
 I  run the lapwdm program similar to log that is:
 x lapwdm -up -p -so -c
 program is done with any error.(i check it again)
 but when I check the case.scfdmup see that orb contribution is zero
 [yazdani@cm6 case]$ cat case.scfdmup
  Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
   Calculation of X, X=c*Xr(r)*Xls(l,s)
   Xr(r)=   I
   Xls(l,s) = L(dzeta)
   c=  1.0
   atom   Lup  dn total
 :XOP001  3 0.0 0.0 0.0 0.0
 :XOP002  3 0.0 0.0 0.0 0.0
 [yazdani@cm6case]$
 while when I grep the ORB001 in the scf file see that orbital magnetic
 moment isn't zero.
 I also follow similar process for the alpha=0.2 and see non zero orb
 contribution in the case.scfdmup.
 As I said in the second email I run this program for the Ni as sample and
 drive non zero orb contribution.
 I see this problem for my case with B3Pw91 with alpha=0.1 functional.




 --

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

 ___
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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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 wien@zeus.theochem.tuwien.ac.at/index.html

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Re: [Wien] lapwdm program with B3Pw91 functional

[Peter Blaha]

Make any magnetic calculation with a finite spin moment and spin-orbit 
in any DFT approximation.


It will give you a non-zero orbital moment.

Maybe you have made an error in some input file.


On 12/09/2013 01:26 PM, Majid Yazdani wrote:

Dear Peter

You should probably repeat this.

what's your purpose?
  I must repeat which calculations? scf or lapwdm?

  I can hardly believe that changing alpha to 0.1 makes the orbital
moment exactly zero. Even plain GGA should give you some moment
why do you have this believe?
  base on my results? or other things?
thanks



On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha
pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote:

You should probably repeat this.

I can hardly believe that changing alpha to 0.1 makes the orbital
moment exactly zero. Even plain GGA should give you some moment (at
least as some spin-moment is still present)



Dear Peter
thanks for your reply
  Maybe you forgot to add   -so  for the second calculation ?
no I didn't forget -so.
I check the log file. this file  shows that there is -so switch in
SCF calculations (I putted a section of this file in my first email).
I  run the lapwdm program similar to log that is:
x lapwdm -up -p -so -c
program is done with any error.(i check it again)
but when I check the case.scfdmup see that orb contribution is zero
[yazdani@cm6 case]$ cat case.scfdmup
  Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
   Calculation of X, X=c*Xr(r)*Xls(l,s)
   Xr(r)=   I
   Xls(l,s) = L(dzeta)
   c=  1.0
   atom   Lup  dn total
:XOP001  3 0.0 0.0 0.0 0.0
:XOP002  3 0.0 0.0 0.0 0.0
[yazdani@cm6case]$
while when I grep the ORB001 in the scf file see that orbital
magnetic moment isn't zero.
I also follow similar process for the alpha=0.2 and see non zero orb
contribution in the case.scfdmup.
As I said in the second email I run this program for the Ni as
sample and drive non zero orb contribution.
I see this problem for my case with B3Pw91 with alpha=0.1 functional.




--

   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
mailto:bl...@theochem.tuwien.ac.atWWW:
http://info.tuwien.ac.at/__theochem/
http://info.tuwien.ac.at/theochem/

--__--__--

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

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Re: [Wien] lapwdm program with B3Pw91 functional

[Majid Yazdani]

Dear Peter
Thank you for your reply.
According to your confidence, I decided to do my calculations again.
Thanks very much.


On Mon, Dec 9, 2013 at 4:51 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote:

 Make any magnetic calculation with a finite spin moment and spin-orbit in
 any DFT approximation.

 It will give you a non-zero orbital moment.

 Maybe you have made an error in some input file.



 On 12/09/2013 01:26 PM, Majid Yazdani wrote:

 Dear Peter

 You should probably repeat this.

 what's your purpose?
   I must repeat which calculations? scf or lapwdm?

   I can hardly believe that changing alpha to 0.1 makes the orbital
 moment exactly zero. Even plain GGA should give you some moment
 why do you have this believe?
   base on my results? or other things?
 thanks



 On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha
 pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at
 wrote:

 You should probably repeat this.

 I can hardly believe that changing alpha to 0.1 makes the orbital
 moment exactly zero. Even plain GGA should give you some moment (at
 least as some spin-moment is still present)



 Dear Peter
 thanks for your reply
   Maybe you forgot to add   -so  for the second calculation ?
 no I didn't forget -so.
 I check the log file. this file  shows that there is -so switch in
 SCF calculations (I putted a section of this file in my first email).
 I  run the lapwdm program similar to log that is:
 x lapwdm -up -p -so -c
 program is done with any error.(i check it again)
 but when I check the case.scfdmup see that orb contribution is zero
 [yazdani@cm6 case]$ cat case.scfdmup
   Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
Calculation of X, X=c*Xr(r)*Xls(l,s)
Xr(r)=   I
Xls(l,s) = L(dzeta)
c=  1.0
atom   Lup  dn total
 :XOP001  3 0.0 0.0 0.0 0.0
 :XOP002  3 0.0 0.0 0.0 0.0
 [yazdani@cm6case]$
 while when I grep the ORB001 in the scf file see that orbital
 magnetic moment isn't zero.
 I also follow similar process for the alpha=0.2 and see non zero orb
 contribution in the case.scfdmup.
 As I said in the second email I run this program for the Ni as
 sample and drive non zero orb contribution.
 I see this problem for my case with B3Pw91 with alpha=0.1 functional.




 --

P.Blaha
 --__
 --__--

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 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.at
 mailto:bl...@theochem.tuwien.ac.atWWW:
 http://info.tuwien.ac.at/__theochem/
 http://info.tuwien.ac.at/theochem/
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 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/
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Re: [Wien] lapwdm program with B3Pw91 functional

[Peter Blaha]

Maybe you forgot to add   -so  for the second calculation ?

Without spin.orbit, your orbital moment will always be zero (except that a 
local potential
like LDA+U or EECE may introduce under certain conditions an artificial
orbital moment).

Am 08.12.2013 08:31, schrieb Majid Yazdani:

Dear Prof. Tran
Thanks for your help.
I have problem with the case with alpha=0.1
when I use (l,s)-index=2 to calculate the spin contribution I drive good result
[yazdani@cm6 case2]$ cat case2.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 2
[yazdani@cm6 case2]$ x lapwdm -up -p -so -c

[yazdani@cm6 case2]$ cat case2.scfdmup
  Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
   Calculation of X, X=c*Xr(r)*Xls(l,s)
   Xr(r)=   I
   Xls(l,s) = S(dzeta)
   c=  1.0
   atom   Lup  dn total
:XOP001  0 0.49010 0.0 0.49007 0.0
:XOP001  1 0.0 0.0 0.0 0.0
:XOP001  2 2.49998-2.49998 0.0 0.0
:XOP001  3 0.0 0.0 0.0 0.0
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ grepline :MMI001 case2.scf 1
in  1 files:
case2.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1=0.98485
[yazdani@cm6 case2]$

but when I chenge the (l,s)-index to 3 to drive the Orb contribution
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani@cm6 case2]$x lapwdm -up -p -so -c
[yazdani@cm6 case2]$ cat case2.scfdmup
  Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
   Calculation of X, X=c*Xr(r)*Xls(l,s)
   Xr(r)=   I
   Xls(l,s) = L(dzeta)
   c=  1.0
   atom   Lup  dn total
:XOP001  0 0.0 0.0 0.0 0.0
:XOP001  1 0.0 0.0 0.0 0.0
:XOP001  2 0.0 0.0 0.0 0.0
:XOP001  3 0.0 0.0 0.0 0.0
[yazdani@cm6 case2]$

[yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1
in  1 files:
case2.scf::ORB001:  ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON M 
-0.53207
[yazdani@cm6 case2]$
So I thinks that SCF and case.indmc are true.
please help me
thanks
M. Yazdani

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Majid Yazdani Kachoei,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.





On Sun, Dec 8, 2013 at 5:57 AM, Majid Yazdani yk.ma...@gmail.com 
mailto:yk.ma...@gmail.com wrote:

I'm sorry
It's a mistake in writing.
I also check my calculations with (l,s)-index=2 to calculate the spin 
contribution. the spin contribution is not zero. but the orb contribution is 
zero with (l,s)-index=3



On Sat, Dec 7, 2013 at 5:34 PM, t...@theochem.tuwien.ac.at 
mailto:t...@theochem.tuwien.ac.at wrote:

case1.indmc and case2.indmc are not the same: 1 2 versus 1 3 in the
4th line.



On Sat, 7 Dec 2013, Majid Yazdani wrote:

Dear  Prof. Tran
thanks for your reply
  1) you are running the two SCF calculations with the same and 
proper
case.indmc
  In brief, make sure that case.indmc is always correct.
I checked the case.indmc. this file is same  for two calculations( 
alpha=0.2 and alpha=0.1).
[yazdani@case1]$ cat case1.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.2  amount of exact exchange
[yazdani@cm6 ]$
[yazdani@cm6 case1]$ cat case1.indmc
-9.0
1
1 4 0,1,2,3
1 2
[yazdani@cm6 case1]$
[yazdani@cm6 case2]$ cat case2.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani@cm6 case2]$
  2) you modified case.indmc and not case.indm since apparently 
your
calculation is complex (-c), which means that this is case.indmc
which is read by WIEN2k
I run the lapwdm similar to the log file for both
that is:
Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c



I also cheked other calculation that it's structure is different 
(but only in the lattice parameter namely the original structure is pressured)  
and see this
problem again.

struct file is same for both alpha=0.1 and 0.2.

   

[Wien] lapwdm program with B3Pw91 functional

[Majid Yazdani]

 Dear WIEN2k developers and  users
I'm studying a  magnetic case by B3Pw91 hybrid functional.

In the UG B3PW91 is defined as follows:
B3PW91: indxc=18 in case.in0. mode = HYBR and fraction = 0.2 in
case.ineece
So I change the indxc to 18 in the case.in0 file
[yazdani@cm6 ]$ cat case.in0
TOT   18(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)
NR2V  IFFT  (R2V)
  90  90  902.00  1min IFFT-parameters, enhancement factor, iprint
[yazdani@cm6 ]$
and at the first I use alpha=0.2 in my calculations.
[yazdani@cm6 ]$ cat case.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.2  amount of exact exchange
[yazdani@cm6 ]$
then run the program with this command:
runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1
this is a section of the log
Sat Aug 31 09:26:38 IRDT 2013 (x) lapw0 -p
Sat Aug 31 09:27:58 IRDT 2013 (x) lapw1 -up -p
Sat Aug 31 09:32:24 IRDT 2013 (x) lapw1 -dn -p
Sat Aug 31 09:35:36 IRDT 2013 (x) lapwso -up -orb -p
Sat Aug 31 09:40:09 IRDT 2013 (x) lapw2 -up -p -c -so
Sat Aug 31 09:43:41 IRDT 2013 (x) sumpara -up -d
Sat Aug 31 09:43:42 IRDT 2013 (x) lapw2 -dn -p -c -so
Sat Aug 31 09:46:28 IRDT 2013 (x) sumpara -dn -d
Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -up
Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -dn
   (runeece_lapw) options: -so -p
Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c
Sat Aug 31 09:46:46 IRDT 2013 (x) sumpara -du -d
Sat Aug 31 09:46:46 IRDT 2013 (x) lapw2 -c -up -so -p -eece
Sat Aug 31 09:47:43 IRDT 2013 (x) sumpara -up -eece -d
Sat Aug 31 09:47:43 IRDT 2013 (x) lapw2 -c -dn -so -p -eece
Sat Aug 31 09:48:43 IRDT 2013 (x) sumpara -dn -eece -d
Sat Aug 31 09:48:43 IRDT 2013 (x) lapw0 -p -eece
Sat Aug 31 09:50:23 IRDT 2013 (x) orb -up -p
Sat Aug 31 09:50:24 IRDT 2013 (x) orb -dn -p
Sat Aug 31 09:50:24 IRDT 2013 (x) mixer -eece -orb

after doing calculations with this  alpha parameter I  determine the
magnetic moment and cotibution of each orbital in it.
so I set the case.indmc as follows with r-index=1 and (l,s)-index=2 for
spin and (l,s)-index=3 for orbital moment respectively.
then run lapwdm with this command:
 x lapwdm -up -p -so -c
after doing the lapwdm program i extract the results from case.scfdmup

then in order to reduce the HF energy contribution I use alpha=0.1 in the
case.ineece
[yazdani@cm6 ]$ cat case.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 ]$

and performed calculations with this alpha parameter
runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1
 this is the log file
Sat Nov 16 15:02:16 IRST 2013 (x) lapw0 -p
Sat Nov 16 15:05:34 IRST 2013 (x) lapw1 -up -p
Sat Nov 16 15:10:02 IRST 2013 (x) lapw1 -dn -p
Sat Nov 16 15:14:28 IRST 2013 (x) lapwso -up -orb -p
Sat Nov 16 15:17:38 IRST 2013 (x) lapw2 -up -p -c -so
Sat Nov 16 15:20:58 IRST 2013 (x) sumpara -up -d
Sat Nov 16 15:20:59 IRST 2013 (x) lapw2 -dn -p -c -so
Sat Nov 16 15:24:17 IRST 2013 (x) sumpara -dn -d
Sat Nov 16 15:24:18 IRST 2013 (x) lcore -up
Sat Nov 16 15:24:18 IRST 2013 (x) lcore -dn
   (runeece_lapw) options: -so -p
Sat Nov 16 15:24:18 IRST 2013 (x) lapwdm -up -p -so -c
Sat Nov 16 15:24:34 IRST 2013 (x) sumpara -du -d
Sat Nov 16 15:24:34 IRST 2013 (x) lapw2 -c -up -so -p -eece
Sat Nov 16 15:27:45 IRST 2013 (x) sumpara -up -eece -d
Sat Nov 16 15:27:45 IRST 2013 (x) lapw2 -c -dn -so -p -eece
Sat Nov 16 15:30:54 IRST 2013 (x) sumpara -dn -eece -d
Sat Nov 16 15:30:54 IRST 2013 (x) lapw0 -p -eece
Sat Nov 16 15:33:58 IRST 2013 (x) orb -up -p
Sat Nov 16 15:33:58 IRST 2013 (x) orb -dn -p
Sat Nov 16 15:33:59 IRST 2013 (x) mixer -eece -orb
Sat Nov 16 15:33:59 IRST 2013 (x) lapw0 -p

then I try to drive the orbital contributions in the magnetic moment with
lapwdm program, similar to previuos calculations.
So  change the case.indmc as follows for orbital moment
[yazdani@cm6 ]$ cat case.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani@cm6 ]$

 But when i open the case.scfdmup see that the portion of all orbitals is
zero
[yazdani@cm6 ]$ cat case.scfdmup
 Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=   I
  Xls(l,s) = L(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP001  0 0.0 0.0 0.0 0.0
:XOP001  1 0.0 0.0 0.0 0.0
:XOP001  2 0.0 0.0 0.0 0.0
:XOP001  3 0.0 0.0 0.0 0.0
[yazdani@cm6 ]$
while when i grep the ORB see that orbital moment is not zero
[yazdani@cm6]$ grepline :ORB001 case.scf 1
in  1 files:
case.scf::ORB001:  ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION ON
M -0.53207
[yazdani@cm6 ]$
 I
Is this tru to use alpha=0.1 in the case.indm? while UG says that it must
be 0.2.
if yes so what is the problem?
if no so why I see no error durig the clculations and I 

Re: [Wien] lapwdm program with B3Pw91 functional

[tran]

Hi,

Any value between 0 and 1 for alpha in case.ineece can be chosen.
For your problem with lapwdm I don't really know, but you have to make
sure that:
1) you are running the two SCF calculations with the same and proper
case.indmc
2) you modified case.indmc and not case.indm since apparently your
calculation is complex (-c), which means that this is case.indmc
which is read by WIEN2k

In brief, make sure that case.indmc is always correct.

F. Tran

On Sat, 7 Dec 2013, Majid Yazdani wrote:


 Dear WIEN2k developers and  users
I'm studying a  magnetic case by B3Pw91 hybrid functional.

In the UG B3PW91 is defined as follows:
B3PW91: indxc=18 in case.in0. mode = HYBR and fraction = 0.2 in case.ineece
So I change the indxc to 18 in the case.in0 file
[yazdani@cm6 ]$ cat case.in0
TOT   18    (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)
NR2V  IFFT  (R2V)
  90  90  90    2.00  1    min IFFT-parameters, enhancement factor, iprint
[yazdani@cm6 ]$
and at the first I use alpha=0.2 in my calculations.
[yazdani@cm6 ]$ cat case.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.2  amount of exact exchange
[yazdani@cm6 ]$
then run the program with this command:
runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1
this is a section of the log
Sat Aug 31 09:26:38 IRDT 2013 (x) lapw0 -p
Sat Aug 31 09:27:58 IRDT 2013 (x) lapw1 -up -p
Sat Aug 31 09:32:24 IRDT 2013 (x) lapw1 -dn -p
Sat Aug 31 09:35:36 IRDT 2013 (x) lapwso -up -orb -p
Sat Aug 31 09:40:09 IRDT 2013 (x) lapw2 -up -p -c -so
Sat Aug 31 09:43:41 IRDT 2013 (x) sumpara -up -d
Sat Aug 31 09:43:42 IRDT 2013 (x) lapw2 -dn -p -c -so
Sat Aug 31 09:46:28 IRDT 2013 (x) sumpara -dn -d
Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -up
Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -dn
   (runeece_lapw) options: -so -p
Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c
Sat Aug 31 09:46:46 IRDT 2013 (x) sumpara -du -d
Sat Aug 31 09:46:46 IRDT 2013 (x) lapw2 -c -up -so -p -eece
Sat Aug 31 09:47:43 IRDT 2013 (x) sumpara -up -eece -d
Sat Aug 31 09:47:43 IRDT 2013 (x) lapw2 -c -dn -so -p -eece
Sat Aug 31 09:48:43 IRDT 2013 (x) sumpara -dn -eece -d
Sat Aug 31 09:48:43 IRDT 2013 (x) lapw0 -p -eece
Sat Aug 31 09:50:23 IRDT 2013 (x) orb -up -p
Sat Aug 31 09:50:24 IRDT 2013 (x) orb -dn -p
Sat Aug 31 09:50:24 IRDT 2013 (x) mixer -eece -orb

after doing calculations with this  alpha parameter I  determine the magnetic 
moment and cotibution of each orbital in it.
so I set the case.indmc as follows with r-index=1 and (l,s)-index=2 for spin 
and (l,s)-index=3 for orbital moment respectively.
then run lapwdm with this command:
 x lapwdm -up -p -so -c
after doing the lapwdm program i extract the results from case.scfdmup

then in order to reduce the HF energy contribution I use alpha=0.1 in the 
case.ineece
[yazdani@cm6 ]$ cat case.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 ]$

and performed calculations with this alpha parameter
runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1
 this is the log file
Sat Nov 16 15:02:16 IRST 2013 (x) lapw0 -p
Sat Nov 16 15:05:34 IRST 2013 (x) lapw1 -up -p
Sat Nov 16 15:10:02 IRST 2013 (x) lapw1 -dn -p
Sat Nov 16 15:14:28 IRST 2013 (x) lapwso -up -orb -p
Sat Nov 16 15:17:38 IRST 2013 (x) lapw2 -up -p -c -so
Sat Nov 16 15:20:58 IRST 2013 (x) sumpara -up -d
Sat Nov 16 15:20:59 IRST 2013 (x) lapw2 -dn -p -c -so
Sat Nov 16 15:24:17 IRST 2013 (x) sumpara -dn -d
Sat Nov 16 15:24:18 IRST 2013 (x) lcore -up
Sat Nov 16 15:24:18 IRST 2013 (x) lcore -dn
   (runeece_lapw) options: -so -p
Sat Nov 16 15:24:18 IRST 2013 (x) lapwdm -up -p -so -c
Sat Nov 16 15:24:34 IRST 2013 (x) sumpara -du -d
Sat Nov 16 15:24:34 IRST 2013 (x) lapw2 -c -up -so -p -eece
Sat Nov 16 15:27:45 IRST 2013 (x) sumpara -up -eece -d
Sat Nov 16 15:27:45 IRST 2013 (x) lapw2 -c -dn -so -p -eece
Sat Nov 16 15:30:54 IRST 2013 (x) sumpara -dn -eece -d
Sat Nov 16 15:30:54 IRST 2013 (x) lapw0 -p -eece
Sat Nov 16 15:33:58 IRST 2013 (x) orb -up -p
Sat Nov 16 15:33:58 IRST 2013 (x) orb -dn -p
Sat Nov 16 15:33:59 IRST 2013 (x) mixer -eece -orb
Sat Nov 16 15:33:59 IRST 2013 (x) lapw0 -p
 
then I try to drive the orbital contributions in the magnetic moment with 
lapwdm program, similar to previuos calculations.
So  change the case.indmc as follows for orbital moment
[yazdani@cm6 ]$ cat case.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani@cm6 ]$

 But when i open the case.scfdmup see that the portion of all orbitals is zero
[yazdani@cm6 ]$ cat case.scfdmup
 Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)    =   I
  Xls(l,s) = L(dzeta)
  c=  1.0
  atom   L    up  dn total
:XOP001  0 0.0 0.0 0.0 0.0
:XOP001  1 0.0 0.0 0.0 0.0
:XOP001  2 0.0 

Re: [Wien] lapwdm program with B3Pw91 functional

[Majid Yazdani]

Dear  Prof. Tran
thanks for your reply
 1) you are running the two SCF calculations with the same and proper
case.indmc
 In brief, make sure that case.indmc is always correct.
I checked the case.indmc. this file is same  for two calculations(
alpha=0.2 and alpha=0.1).
[yazdani@case1]$ cat case1.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.2  amount of exact exchange
[yazdani@cm6 ]$
[yazdani@cm6 case1]$ cat case1.indmc
-9.0
1
1 4 0,1,2,3
1 2
[yazdani@cm6 case1]$
[yazdani@cm6 case2]$ cat case2.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani@cm6 case2]$
 2) you modified case.indmc and not case.indm since apparently your
calculation is complex (-c), which means that this is case.indmc
which is read by WIEN2k
I run the lapwdm similar to the log file for both
that is:
Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c



I also cheked other calculation that it's structure is different (but only
in the lattice parameter namely the original structure is pressured)  and
see this problem again.

struct file is same for both alpha=0.1 and 0.2.

--
I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1
and 0.2
and see that lapwdm works very well for both alpha parameters.
[yazdani@cm6 test1]$ more test1.struct
TITLEs-o calc. M||  0.00  0.00
1.00
F
1

RELA
  6.70  6.70  6.70 90.00 90.00
90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT=-2
Ni NPT=  781  R0=.5 RMT=   2.35000   Z:
28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
[yazdani@cm6 test1]$ more test1.ineece
-9.0  1   emin natom
1 1 2 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.2  amount of exact exchange
[yazdani@cm6 test1]$
[yazdani@cm6 test1]$ cat test1.indmc
-9.0
1
1 3 0,1,2
1 3
[yazdani@cm6 test1]$
[yazdani@cm6 test1]$ cat test1.scfdmup
 Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=
I
  Xls(l,s) =
L(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP  1  0 0.0 0.0 0.0
:XOP  1  1-0.00215 0.00554 0.00340
:XOP  1  2-0.01463 0.20013 0.18550
[yazdani@cm6 test1]$
[yazdani@cm6 test1]$ grepline :ORB001 test1.scf 1
in  1 files:
test1.scf::ORB001:  ORBITAL MOMENT: -0.0 -0.0  0.18550 PROJECTION
ON M  0.18550
[yazdani@cm6 test1]$
[yazdani@cm6 test1]$ cd ../test2/
[yazdani@cm6 test2]$ cat test2.ineece
-9.0  1   emin natom
1 1 2 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 test2]$
[yazdani@cm6 test2]$ cat test2.indmc
-9.0
1
1 3 0,1,2
1 3
[yazdani@cm6 test2]$
[yazdani@cm6 test2]$ cat test2.scfdmup
 Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=
I
  Xls(l,s) =
L(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP  1  0 0.0 0.0 0.0
:XOP  1  1-0.00228 0.00344 0.00116
:XOP  1  2-0.01746 0.10759 0.09013
[yazdani@cm6 test2]$
[yazdani@cm6 test2]$ grepline :ORB001 test2.scf 1
in  1 files:
test2.scf::ORB001:  ORBITAL MOMENT: -0.0 -0.0  0.09013 PROJECTION
ON M  0.09013
[yazdani@cm6 test2]$
So I'm sure that this problem is not related to the alpha parameter or
lapwdm.
Can this problem be related to the SCF calculations? while clculations have
been done very well and I don't see any error during SCF calculations and I
see the ORB when grep it.
[yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1
in  1 files:
case2.scf::ORB001:  ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION
ON M -0.53207
what's your suggestion?
thanks very much.
M. Yazdani

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Majid Yazdani Kachoei,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.


On Sat, Dec 7, 2013 at 1:35 PM, t...@theochem.tuwien.ac.at wrote:

 Hi,

 Any value between 0 and 1 for alpha in case.ineece can be chosen.
 For your problem with lapwdm I don't really know, but you have to make
 sure that:
 1) you are running the two SCF calculations with the same and proper
 case.indmc
 2) you modified case.indmc and not case.indm since apparently your
 calculation is complex (-c), which means that this is case.indmc
 which is read by WIEN2k

 In brief, make sure that case.indmc is always correct.

 F. Tran


 On Sat, 7 Dec 2013, 

Re: [Wien] lapwdm program with B3Pw91 functional

[Majid Yazdani]

Dear Prof. Tran
Thanks for your help.
I have problem with the case with alpha=0.1
when I use (l,s)-index=2 to calculate the spin contribution I drive good
result
[yazdani@cm6 case2]$ cat case2.ineece
-9.0  2   emin natom
1 1 3 iatom nlorb lorb
2 1 3 iatom nlorb lorb
HYBR  HYBR / EECE mode
0.1  amount of exact exchange
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 2
[yazdani@cm6 case2]$ x lapwdm -up -p -so -c

[yazdani@cm6 case2]$ cat case2.scfdmup
 Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=   I
  Xls(l,s) = S(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP001  0 0.49010 0.0 0.49007 0.0
:XOP001  1 0.0 0.0 0.0 0.0
:XOP001  2 2.49998-2.49998 0.0 0.0
:XOP001  3 0.0 0.0 0.0 0.0
[yazdani@cm6 case2]$
[yazdani@cm6 case2]$ grepline :MMI001 case2.scf 1
in  1 files:
case2.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1=0.98485
[yazdani@cm6 case2]$

but when I chenge the (l,s)-index to 3 to drive the Orb contribution
[yazdani@cm6 case2]$ cat case2.indmc
-9.0
1
1 4 0,1,2,3
1 3
[yazdani@cm6 case2]$x lapwdm -up -p -so -c
[yazdani@cm6 case2]$ cat case2.scfdmup
 Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
  Calculation of X, X=c*Xr(r)*Xls(l,s)
  Xr(r)=   I
  Xls(l,s) = L(dzeta)
  c=  1.0
  atom   Lup  dn total
:XOP001  0 0.0 0.0 0.0 0.0
:XOP001  1 0.0 0.0 0.0 0.0
:XOP001  2 0.0 0.0 0.0 0.0
:XOP001  3 0.0 0.0 0.0 0.0
[yazdani@cm6 case2]$

[yazdani@cm6 case2]$ grepline :ORB001 case2.scf 1
in  1 files:
case2.scf::ORB001:  ORBITAL MOMENT: -0.30718 -0.30718 -0.30718 PROJECTION
ON M -0.53207
[yazdani@cm6 case2]$
So I thinks that SCF and case.indmc are true.
please help me
thanks
M. Yazdani

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Majid Yazdani Kachoei,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.





On Sun, Dec 8, 2013 at 5:57 AM, Majid Yazdani yk.ma...@gmail.com wrote:

 I'm sorry
 It's a mistake in writing.
 I also check my calculations with (l,s)-index=2 to calculate the spin
 contribution. the spin contribution is not zero. but the orb contribution
 is zero with (l,s)-index=3



 On Sat, Dec 7, 2013 at 5:34 PM, t...@theochem.tuwien.ac.at wrote:

 case1.indmc and case2.indmc are not the same: 1 2 versus 1 3 in the
 4th line.



 On Sat, 7 Dec 2013, Majid Yazdani wrote:

  Dear  Prof. Tran
 thanks for your reply
  1) you are running the two SCF calculations with the same and proper
 case.indmc
  In brief, make sure that case.indmc is always correct.
 I checked the case.indmc. this file is same  for two calculations(
 alpha=0.2 and alpha=0.1).
 [yazdani@case1]$ cat case1.ineece
 -9.0  2   emin natom
 1 1 3 iatom nlorb lorb
 2 1 3 iatom nlorb lorb
 HYBR  HYBR / EECE mode
 0.2  amount of exact exchange
 [yazdani@cm6 ]$
 [yazdani@cm6 case1]$ cat case1.indmc
 -9.0
 1
 1 4 0,1,2,3
 1 2
 [yazdani@cm6 case1]$
 [yazdani@cm6 case2]$ cat case2.ineece
 -9.0  2   emin natom
 1 1 3 iatom nlorb lorb
 2 1 3 iatom nlorb lorb
 HYBR  HYBR / EECE mode
 0.1  amount of exact exchange
 [yazdani@cm6 case2]$
 [yazdani@cm6 case2]$ cat case2.indmc
 -9.0
 1
 1 4 0,1,2,3
 1 3
 [yazdani@cm6 case2]$
  2) you modified case.indmc and not case.indm since apparently your
 calculation is complex (-c), which means that this is case.indmc
 which is read by WIEN2k
 I run the lapwdm similar to the log file for both
 that is:
 Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c



 I also cheked other calculation that it's structure is different (but
 only in the lattice parameter namely the original structure is pressured)
 and see this
 problem again.

 struct file is same for both alpha=0.1 and 0.2.

 --
 I run a test with the Ni (example of UG) with B3Pw91 with both alpha=0.1
 and 0.2
 and see that lapwdm works very well for both alpha parameters.
 [yazdani@cm6 test1]$ more test1.struct
 TITLEs-o calc. M||  0.00  0.00
 1.00
 F1

  RELA

   6.70  6.70  6.70 90.00 90.00
 90.00
 ATOM  -1: X=0. Y=0. Z=0.
   MULT= 1  ISPLIT=-2
 Ni NPT=  781  R0=.5 RMT=   2.35000   Z:
 28.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
   16  NUMBER OF SYMMETRY OPERATIONS
 [yazdani@cm6 test1]$ more test1.ineece
 -9.0  1   emin natom
 

Re: [Wien] lapwdm error in runsp_c_lapw -so -orb

[Peter Blaha]

Please note, we do not recommend to use   -orbdu .

Did you run   initso_lapw  (with spin-polarization !!) and
accepted eventually the newly generated struct file ???

SO + spin-plo. may lower symmetry.

(The ipass message indicates to me that you still have very high symmetry)

Am 02.11.2013 02:48, schrieb Gavin Abo:

In the case.outputdmup file that I received from you, you have:

symm. operation2  so-det=  0.000E+000

The stop error here is because it was caught by the following check statement 
in SRC_lapwdm/sym.f:

  if (abs(1.-abs(det(i))).gt.1d-2) then
   write(6,*)'symm. operation ',i,' so-det=',det(i)
  STOP
  end if

I don't know the reasoning behind the check that might give insight into a 
solution.  Maybe someone else more familiar with the so-det will comment.

On 11/1/2013 5:19 AM, inukai manabu wrote:

Dear users,

I have encountered an error, when I run a calculation with the following 
command:
-
  runsp_c_lapw -so -orb -i 1 -NI
-
  runsp_c_lapw -so -orbdu -i 1 -NI
-


   stop error

   lapwdm -up  -so -c   (20:24:07) 0.013u 0.003s 0:00.01 100.0% 0+0k 
0+32io 0pf+0w
293.138u 7.564s 1:32.55 324.8%  0+0k 0+18760io 0pf+0w
   0.4166282726986301583.858271652641584.10827166790
   lapw2 -c -up -so (20:22:35)  WARNING: EF not accurate, new 
emin,emax,NE-min,NE-max  0.416628272687763
   lapwso -up -c -orb   (20:17:07) 489.129u 23.690s 5:27.07 156.7%  
0+0k 0+3635432io 0pf+0w
copy Cd6Yb.vectorup to Cd6Yb.vectordn
228.674u 12.790s 1:37.37 247.9% 0+0k 0+1364784io 0pf+0w
   lapw1  -c -up(20:15:25)  IPASS set to 1 in lopw.f
   lapw0(20:14:20) 64.412u 0.525s 1:05.15 99.6% 0+0k 0+29200io 0pf+0w

I use WIEN2k ver. 12 on CentOS 6 x86_64.

Best Regards,
M. Inukai






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-
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Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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[Wien] lapwdm error in runsp_c_lapw -so -orb

[inukai manabu]

Dear users,

I have encountered an error, when I run a calculation with the following 
command:
-
 runsp_c_lapw -so -orb -i 1 -NI
-
 runsp_c_lapw -so -orbdu -i 1 -NI
-


   stop error

   lapwdm -up  -so -c  (20:24:07) 0.013u 0.003s 0:00.01 100.0% 0+0k 0+32io 
 0pf+0w
293.138u 7.564s 1:32.55 324.8%  0+0k 0+18760io 0pf+0w
  0.4166282726986301583.858271652641584.10827166790 
   lapw2 -c -up -so(20:22:35)  WARNING: EF not accurate, new 
 emin,emax,NE-min,NE-max  0.416628272687763 
   lapwso -up -c -orb  (20:17:07) 489.129u 23.690s 5:27.07 156.7%  0+0k 
 0+3635432io 0pf+0w
copy Cd6Yb.vectorup to Cd6Yb.vectordn
228.674u 12.790s 1:37.37 247.9% 0+0k 0+1364784io 0pf+0w
   lapw1  -c -up   (20:15:25)  IPASS set to 1 in lopw.f
   lapw0   (20:14:20) 64.412u 0.525s 1:05.15 99.6% 0+0k 0+29200io 0pf+0w

I use WIEN2k ver. 12 on CentOS 6 x86_64. 

Best Regards,
M. Inukai
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Re: [Wien] lapwdm error in runsp_c_lapw -so -orb

[Gavin Abo]

In the case.outputdmup file that I received from you, you have:

symm. operation2  so-det=  0.000E+000

The stop error here is because it was caught by the following check 
statement in SRC_lapwdm/sym.f:


 if (abs(1.-abs(det(i))).gt.1d-2) then
  write(6,*)'symm. operation ',i,' so-det=',det(i)
 STOP
 end if

I don't know the reasoning behind the check that might give insight into 
a solution.  Maybe someone else more familiar with the so-det will comment.


On 11/1/2013 5:19 AM, inukai manabu wrote:

Dear users,

I have encountered an error, when I run a calculation with the following 
command:
-
  runsp_c_lapw -so -orb -i 1 -NI
-
  runsp_c_lapw -so -orbdu -i 1 -NI
-


   stop error

   lapwdm -up  -so -c   (20:24:07) 0.013u 0.003s 0:00.01 100.0% 0+0k 
0+32io 0pf+0w
293.138u 7.564s 1:32.55 324.8%  0+0k 0+18760io 0pf+0w
   0.4166282726986301583.858271652641584.10827166790
   lapw2 -c -up -so (20:22:35)  WARNING: EF not accurate, new 
emin,emax,NE-min,NE-max  0.416628272687763
   lapwso -up -c -orb   (20:17:07) 489.129u 23.690s 5:27.07 156.7%  
0+0k 0+3635432io 0pf+0w
copy Cd6Yb.vectorup to Cd6Yb.vectordn
228.674u 12.790s 1:37.37 247.9% 0+0k 0+1364784io 0pf+0w
   lapw1  -c -up(20:15:25)  IPASS set to 1 in lopw.f
   lapw0(20:14:20) 64.412u 0.525s 1:05.15 99.6% 0+0k 0+29200io 0pf+0w

I use WIEN2k ver. 12 on CentOS 6 x86_64.

Best Regards,
M. Inukai




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[Wien] lapwdm angle.f

[Peter Blaha]

Thank's for the hint for angle.f in SRC_lapwdm. Yes, I think the same fix should
be applied to this program. (Apparently both routines did not support a 
triclinic lattice).

The logic of these if statements should be such that

the first case handles a monoclinic lattice with angle gamma .ne. 90 (and the 
others are 90)

the second with beta.ne.90

the third case handles a triclinic lattice.

And yes, you are absolutely right, in the fix is a stupid misstype. It should 
be:

  ELSE IF 
((ABS(ALPHA(2)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(3)-PI/2.d0).LT.1.D-4))
 THEN

^

PS: I'm not sure if all this is really necessary or one could stick to the last 
general formulae.

PPS: I'd like to thank you explicitly for your many valuable comments to the 
mailing list in the last months.
  Thank you very much !!!



Am 02.07.2012 00:56, schrieb Gavin Abo:
 Dear Dr. Blaha and developers,

 Fixes to angle.f in SRC_qtl was reported:

 http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017085.html

 It suggested changes to the if statements.
 *
 IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN*

 to

 *IF 
 ((ABS(ALPHA(3)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4))
  THEN*

 and

 *ELSE IF (ABS(ALPHA(2)-PI/2.d0).GT.1.D-4) THEN*

 to

 *ELSE IF 
 ((ABS(ALPHA(2)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4))
  THEN*

 The angle.f in SRC_lapwdm is almost the same.  Should these fixes be applied 
 to it too?

 Can you confirm that the absolute values such as on 
 ABS(ALPHA(3)-PI/2.d0).GT.1.D-4 are correct? It may be correct, but it looks 
 suspicious to me.  The left side argument will
 always be positive because of the absolute value.  Therefore, the if 
 statements may never have a different result (true or false) unless the left 
 argument is almost zero.

 P.S., Kateryna, your ORBxxx and SPIxxx results might change if a fix is 
 needed.  However, that is only if the code needs to select a different set of 
 crystal geometry equations in
 angle.f for your crystal structure instead of:

  IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN
  XA=XMS(1)*AA*SIN(ALPHA(3))
  XB=XMS(1)*AA*COS(ALPHA(3))+BB*XMS(2)
  XC=CC*XMS(3)

 Kind Regards,

 Gavin Abo


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--
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[Wien] lapwdm angle.f

[Gavin Abo]

Dear Dr. Blaha and developers,

Fixes to angle.f in SRC_qtl was reported:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017085.html

It suggested changes to the if statements.
*
IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN*

to

*IF 
((ABS(ALPHA(3)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4))
 
THEN*

and

*ELSE IF (ABS(ALPHA(2)-PI/2.d0).GT.1.D-4) THEN*

to

*ELSE IF 
((ABS(ALPHA(2)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4))
 
THEN*

The angle.f in SRC_lapwdm is almost the same.  Should these fixes be 
applied to it too?

Can you confirm that the absolute values such as on 
ABS(ALPHA(3)-PI/2.d0).GT.1.D-4 are correct? It may be correct, but it 
looks suspicious to me.  The left side argument will always be positive 
because of the absolute value.  Therefore, the if statements may never 
have a different result (true or false) unless the left argument is 
almost zero.

P.S., Kateryna, your ORBxxx and SPIxxx results might change if a fix is 
needed.  However, that is only if the code needs to select a different 
set of crystal geometry equations in angle.f for your crystal structure 
instead of:

 IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN
 XA=XMS(1)*AA*SIN(ALPHA(3))
 XB=XMS(1)*AA*COS(ALPHA(3))+BB*XMS(2)
 XC=CC*XMS(3)

Kind Regards,

Gavin Abo
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[Wien] lapwdm

[Bin Shao]

Dear all,

I intend to calculate the orbital moment of A atom in my system with LDA+U
and spin-orbital coupling. First, I did a scf calculation with LDA+U, then I
did a nos-scf calculation with soc. As the UG said that the orbital moment
will be automatic printed in the case.scfdmup/dn. But I forgot to include A
atom which I care about in case.indm. To get the orbital moment of A atom, I
ran lapwdm -up/dn -so with the new input files case.indm. It seems the
program only update the case.scfdmup. My question is whether the orbital
moment of A in the new case.scfdmup is what I need. If not, which file?

Thank you very much!

Best

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] lapwdm

[Stefaan Cottenier]

 I intend to calculate the orbital moment of A atom in my system with
 LDA+U and spin-orbital coupling. First, I did a scf calculation with
 LDA+U, then I did a nos-scf calculation with soc. As the UG said that
 the orbital moment will be automatic printed in the case.scfdmup/dn. But
 I forgot to include A atom which I care about in case.indm. To get the
 orbital moment of A atom, I ran lapwdm -up/dn -so with the new input
 files case.indm. It seems the program only update the case.scfdmup. My
 question is whether the orbital moment of A in the new case.scfdmup is
 what I need. If not, which file?

Indeed, case.scfdmup is the place to look. However, do you have a 
specific reason why to do a non-selfconsistent spin-orbit calculation? 
If not, do it selfconsistently (and use case.indmc and x lapwdm -c -up 
-so instead).

Stefaan

[Wien] lapwdm

[Bin Shao]

Dear Stefaan,

Thank you for your replying.

Actually, I intend to calculate the magnetic anisotropy energy (mae) with
force theorem, so I need to do non-scf soc calculation after the scf
non-soc. At the same time, the LDA+U is needed for the system, but U is not
applied to atom A. As a result, I did not include atom A in case.indmc at
the scf-calculation step. However, at the nos-scf soc step, the orbital
moment of atom A is also what I want.

so my step is

scf-calculation with LDA+U
x lapwso -up -p -orb -c
x lapw2 -up -p -so -c
x lapw2 -dn -p -so -c
x lapwdm -up -p -so -c
x lapwdm -dn -p -so -c

Am I right?

Best,

Bin

On Wed, Oct 26, 2011 at 9:00 PM, Stefaan Cottenier 
Stefaan.Cottenier at ugent.be wrote:


  I intend to calculate the orbital moment of A atom in my system with
 LDA+U and spin-orbital coupling. First, I did a scf calculation with
 LDA+U, then I did a nos-scf calculation with soc. As the UG said that
 the orbital moment will be automatic printed in the case.scfdmup/dn. But
 I forgot to include A atom which I care about in case.indm. To get the
 orbital moment of A atom, I ran lapwdm -up/dn -so with the new input
 files case.indm. It seems the program only update the case.scfdmup. My
 question is whether the orbital moment of A in the new case.scfdmup is
 what I need. If not, which file?


 Indeed, case.scfdmup is the place to look. However, do you have a specific
 reason why to do a non-selfconsistent spin-orbit calculation? If not, do it
 selfconsistently (and use case.indmc and x lapwdm -c -up -so instead).

 Stefaan
 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] lapwdm

[Bin Shao]

x lapwdm -up -p -so -c (add atom A to case.indmc)
x lapwdm -dn -p -so -c

On Wed, Oct 26, 2011 at 9:55 PM, Bin Shao binshao1118 at gmail.com wrote:

 Dear Stefaan,

 Thank you for your replying.

 Actually, I intend to calculate the magnetic anisotropy energy (mae) with
 force theorem, so I need to do non-scf soc calculation after the scf
 non-soc. At the same time, the LDA+U is needed for the system, but U is not
 applied to atom A. As a result, I did not include atom A in case.indmc at
 the scf-calculation step. However, at the nos-scf soc step, the orbital
 moment of atom A is also what I want.

 so my step is

 scf-calculation with LDA+U
 x lapwso -up -p -orb -c
 x lapw2 -up -p -so -c
 x lapw2 -dn -p -so -c
 x lapwdm -up -p -so -c
 x lapwdm -dn -p -so -c

 Am I right?

 Best,

 Bin


 On Wed, Oct 26, 2011 at 9:00 PM, Stefaan Cottenier 
 Stefaan.Cottenier at ugent.be wrote:


  I intend to calculate the orbital moment of A atom in my system with
 LDA+U and spin-orbital coupling. First, I did a scf calculation with
 LDA+U, then I did a nos-scf calculation with soc. As the UG said that
 the orbital moment will be automatic printed in the case.scfdmup/dn. But
 I forgot to include A atom which I care about in case.indm. To get the
 orbital moment of A atom, I ran lapwdm -up/dn -so with the new input
 files case.indm. It seems the program only update the case.scfdmup. My
 question is whether the orbital moment of A in the new case.scfdmup is
 what I need. If not, which file?


 Indeed, case.scfdmup is the place to look. However, do you have a specific
 reason why to do a non-selfconsistent spin-orbit calculation? If not, do it
 selfconsistently (and use case.indmc and x lapwdm -c -up -so instead).

 Stefaan
 __**_
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




 --
 Bin Shao, Ph.D. Candidate
 College of Information Technical Science, Nankai University
 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
 Email: bshao at mail.nankai.edu.cn




-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] lapwdm-orbital moment

[Yongbin Lee]

Dear All

I have a question about an orbital moment calculation. 
Userguide for the lapwdm (p96) says RINDEX=1, LSINDEX=3: X is the  (in
case of SO-calculation WITHOUT LDA+U)
Does it mean that the lapwdm is not able to give the correct orbital moment
for the LDA+U case ? If then, how can I obtain the orbital moment infortmation ?

One more question.
Userguide(p179) has a comment about a program called SYM which is able
determines the LM values for arbitary orientaions. Could any one give me more
specific infortmation for that program?

Thank you for your help.

 Regards
 Yongbin