Re: [Wien] opticcpara crashed for mstar

[Rubel, Oleg]

It is overall useful to have a set of test cases (not only mstar) that can run 
without user's intervention for validation purposes. As far as I know we only 
have it in BerryPI 
(https://github.com/spichardo/BerryPI/blob/master/tutorials/run_tutor.sh). Now 
we are one step closer :)

Thank you
Oleg


From: Wien  on behalf of Dr. K. C. 
Bhamu 
Sent: Thursday, March 11, 2021 05:45
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Oleg
Thank you for your patience for my query.
Here is my script to calculate mstar [1] from a successfully finished mstar 
calculation.

This is for Si only. For other systems, some parameters need to be tuned.
I am not a good programmer, so the script may not look in good format.

[1]. https://we.tl/t-SYldxNNner


Thank you
Bhamu


On Thu, Mar 11, 2021 at 4:26 AM Rubel, Oleg 
mailto:rub...@mcmaster.ca>> wrote:
I am glad Si worked out. Sorry, Bhamu. You need to figure it out even if it 
takes more time. When searching through eigenvalues, keep in mind the number of 
digits. For instance, 0.383706 from case.scf can appear as 0.3837058 in the 
eigenvalue file.

All the best
Oleg


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Dr. K. C. Bhamu mailto:kcbham...@gmail.com>>
Sent: Wednesday, March 10, 2021 11:50
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Oleg
I tried to follow your advice and it worked for Si case. I found VBM at  #KP1 
and CBM at #KP15. The band index edges were matched with the particular KP in 
case.energyso.

But In my case, I could not find the VBM/CBM edges either in case.eneryso or in 
case.bands.agr/spagetti_ene.

I finished two different calculations (with shifted k-mesh and unshifted 
k-mesh) and both can be downloaded from [1].
[1] https://we.tl/t-Mhv6nv4Zlf

I would be grateful to you, if you can suggest me #KP's with respect to VBM/CBM.
CBM is not exactly on high-symmetry  k-point.


Thank you
Bhamu


On Tue, Mar 9, 2021 at 11:13 PM Rubel, Oleg 
mailto:rub...@mcmaster.ca><mailto:rub...@mcmaster.ca<mailto:rub...@mcmaster.ca>>>
 wrote:
Dear Bhamu,

to get a VBM k-point index, you would need to look for "0.383706" in your 
case.energyso and see which k-point this eigenvalue belongs to. For CBE, look 
for "0.401998" (it can be a different k-point).

In Si VBM is at Gamma, and CBM is far away from Gamma. Thus we have two 
different k-points. After some trials, I found that 7x7x7 unshifted k-mesh 
"hits" CBM of Si quite precisely.

Of course you need to be confident that the selected k-mesh "hits" the relevant 
extremum (extrema) of your band structure. For instance if you need Gamma, do 
not select a shifted mesh. When the extremum is away from the high-symmetry 
points and coordinates are known, it might be easier to use case.klist_band and 
target the point(s) of interest.

I hope it helps
Oleg


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>>
 on behalf of Dr. K. C. Bhamu 
mailto:kcbham...@gmail.com><mailto:kcbham...@gmail.com<mailto:kcbham...@gmail.com>>>
Sent: Tuesday, March 9, 2021 08:15
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Oleg
Sorry for the late reply. As we have the opposite time zone so I am replying 
according to your office time.

My previous information was from pbe.spaghetti_ene.

Here is the relevant part from case.scf.

 Bandranges (emin - emax) and occupancy:
:BAN00066:  660.2189000.284902  1.
:BAN00067:  670.2817550.322256  1.
:BAN00068:  680.2817550.322256  1.
:BAN00069:  690.2879140.335582  1.
:BAN00070:  700.2879140.335582  1.
:BAN00071:  710.2941570.351734  1.
:BAN00072:  720.2941570.351734  1.
:BAN00073:  730.3010710.368987  1.
:BAN00074:  740.3010710.368987  1.
:BAN00075:  750.3400590.383706  1.
:BAN00076:  760.3400590.383706  1.  VBM
:BAN00077:  770.4019980.551266  0.  CBM
:BAN00078:  780.4019980.551266  0.
:BAN00079:  790.4728340.603663  0.
:BAN00080:  800.4728340.603663  0.
:BAN00081:  810.5567370.634231  0.
Energy to separate low and high energystates:   -0.57035

Just above this part, I see
:KPT   :  NUMBER OF K-POINTS: 40
   0.0   0.0 angle (M,z), angle (M,x) deg

SPIN-ORBIT EIGENVALUES:
 K=   0.14286   0.14286   0.14286 1  (In case of "Si" it is 0 0 0 so 
you took KP =1?)
  MATRIX SIZE=  552   W

Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg
Thank you for your patience for my query.
Here is my script to calculate mstar [1] from a successfully finished mstar
calculation.

This is for Si only. For other systems, some parameters need to be tuned.
I am not a good programmer, so the script may not look in good format.

[1]. https://we.tl/t-SYldxNNner


Thank you
Bhamu


On Thu, Mar 11, 2021 at 4:26 AM Rubel, Oleg  wrote:

> I am glad Si worked out. Sorry, Bhamu. You need to figure it out even if
> it takes more time. When searching through eigenvalues, keep in mind the
> number of digits. For instance, 0.383706 from case.scf can appear as
> 0.3837058 in the eigenvalue file.
>
> All the best
> Oleg
>
> 
> From: Wien  on behalf of Dr. K.
> C. Bhamu 
> Sent: Wednesday, March 10, 2021 11:50
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Oleg
> I tried to follow your advice and it worked for Si case. I found VBM at
> #KP1 and CBM at #KP15. The band index edges were matched with the
> particular KP in case.energyso.
>
> But In my case, I could not find the VBM/CBM edges either in case.eneryso
> or in case.bands.agr/spagetti_ene.
>
> I finished two different calculations (with shifted k-mesh and unshifted
> k-mesh) and both can be downloaded from [1].
> [1] https://we.tl/t-Mhv6nv4Zlf
>
> I would be grateful to you, if you can suggest me #KP's with respect to
> VBM/CBM.
> CBM is not exactly on high-symmetry  k-point.
>
>
> Thank you
> Bhamu
>
>
> On Tue, Mar 9, 2021 at 11:13 PM Rubel, Oleg  rub...@mcmaster.ca>> wrote:
> Dear Bhamu,
>
> to get a VBM k-point index, you would need to look for "0.383706" in your
> case.energyso and see which k-point this eigenvalue belongs to. For CBE,
> look for "0.401998" (it can be a different k-point).
>
> In Si VBM is at Gamma, and CBM is far away from Gamma. Thus we have two
> different k-points. After some trials, I found that 7x7x7 unshifted k-mesh
> "hits" CBM of Si quite precisely.
>
> Of course you need to be confident that the selected k-mesh "hits" the
> relevant extremum (extrema) of your band structure. For instance if you
> need Gamma, do not select a shifted mesh. When the extremum is away from
> the high-symmetry points and coordinates are known, it might be easier to
> use case.klist_band and target the point(s) of interest.
>
> I hope it helps
> Oleg
>
> 
> From: Wien  wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Dr. K. C. Bhamu <
> kcbham...@gmail.com<mailto:kcbham...@gmail.com>>
> Sent: Tuesday, March 9, 2021 08:15
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Oleg
> Sorry for the late reply. As we have the opposite time zone so I am
> replying according to your office time.
>
> My previous information was from pbe.spaghetti_ene.
>
> Here is the relevant part from case.scf.
>
>  Bandranges (emin - emax) and occupancy:
> :BAN00066:  660.2189000.284902  1.
> :BAN00067:  670.2817550.322256  1.
> :BAN00068:  680.2817550.322256  1.
> :BAN00069:  690.2879140.335582  1.
> :BAN00070:  700.2879140.335582  1.
> :BAN00071:  710.2941570.351734  1.
> :BAN00072:  720.2941570.351734  1.
> :BAN00073:  730.3010710.368987  1.
> :BAN00074:  740.3010710.368987  1.
> :BAN00075:  750.3400590.383706  1.
> :BAN00076:  760.3400590.383706  1.  VBM
> :BAN00077:  770.4019980.551266  0.  CBM
> :BAN00078:  780.4019980.551266  0.
> :BAN00079:  790.4728340.603663  0.
> :BAN00080:  800.4728340.603663  0.
> :BAN00081:  810.5567370.634231  0.
> Energy to separate low and high energystates:   -0.57035
>
> Just above this part, I see
> :KPT   :  NUMBER OF K-POINTS: 40
>0.0   0.0 angle (M,z), angle (M,x) deg
>
> SPIN-ORBIT EIGENVALUES:
>  K=   0.14286   0.14286   0.14286 1  (In case of "Si" it is 0 0 0
> so you took KP =1?)
>   MATRIX SIZE=  552   WEIGHT= 8.00
>
> Does it mean that I should look for #KP 1? and then of course, bandinxed
> 75,76 for VBM and CBM, respectively.
> But in case of Si, you took #KP =1 for VBM and #KP=15 for CBM.
> So now the band index is clear to me.
>
> My next query is, how can I know #KP for VBM and CBM?
>
> Sorry for the long conversation.
>
> Thank you
> Bhamu
>
> On Mon, Mar 8, 2021 at 

Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

I believe I have figured it out.
Will update you.

Thank you
Bhamu

On Thu, Mar 11, 2021 at 4:26 AM Rubel, Oleg  wrote:

> I am glad Si worked out. Sorry, Bhamu. You need to figure it out even if
> it takes more time. When searching through eigenvalues, keep in mind the
> number of digits. For instance, 0.383706 from case.scf can appear as
> 0.3837058 in the eigenvalue file.
>
> All the best
> Oleg
>
> 
> From: Wien  on behalf of Dr. K.
> C. Bhamu 
> Sent: Wednesday, March 10, 2021 11:50
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Oleg
> I tried to follow your advice and it worked for Si case. I found VBM at
> #KP1 and CBM at #KP15. The band index edges were matched with the
> particular KP in case.energyso.
>
> But In my case, I could not find the VBM/CBM edges either in case.eneryso
> or in case.bands.agr/spagetti_ene.
>
> I finished two different calculations (with shifted k-mesh and unshifted
> k-mesh) and both can be downloaded from [1].
> [1] https://we.tl/t-Mhv6nv4Zlf
>
> I would be grateful to you, if you can suggest me #KP's with respect to
> VBM/CBM.
> CBM is not exactly on high-symmetry  k-point.
>
>
> Thank you
> Bhamu
>
>
> On Tue, Mar 9, 2021 at 11:13 PM Rubel, Oleg  rub...@mcmaster.ca>> wrote:
> Dear Bhamu,
>
> to get a VBM k-point index, you would need to look for "0.383706" in your
> case.energyso and see which k-point this eigenvalue belongs to. For CBE,
> look for "0.401998" (it can be a different k-point).
>
> In Si VBM is at Gamma, and CBM is far away from Gamma. Thus we have two
> different k-points. After some trials, I found that 7x7x7 unshifted k-mesh
> "hits" CBM of Si quite precisely.
>
> Of course you need to be confident that the selected k-mesh "hits" the
> relevant extremum (extrema) of your band structure. For instance if you
> need Gamma, do not select a shifted mesh. When the extremum is away from
> the high-symmetry points and coordinates are known, it might be easier to
> use case.klist_band and target the point(s) of interest.
>
> I hope it helps
> Oleg
>
> 
> From: Wien  wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Dr. K. C. Bhamu <
> kcbham...@gmail.com<mailto:kcbham...@gmail.com>>
> Sent: Tuesday, March 9, 2021 08:15
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Oleg
> Sorry for the late reply. As we have the opposite time zone so I am
> replying according to your office time.
>
> My previous information was from pbe.spaghetti_ene.
>
> Here is the relevant part from case.scf.
>
>  Bandranges (emin - emax) and occupancy:
> :BAN00066:  660.2189000.284902  1.
> :BAN00067:  670.2817550.322256  1.
> :BAN00068:  680.2817550.322256  1.
> :BAN00069:  690.2879140.335582  1.
> :BAN00070:  700.2879140.335582  1.
> :BAN00071:  710.2941570.351734  1.
> :BAN00072:  720.2941570.351734  1.
> :BAN00073:  730.3010710.368987  1.
> :BAN00074:  740.3010710.368987  1.
> :BAN00075:  750.3400590.383706  1.
> :BAN00076:  760.3400590.383706  1.  VBM
> :BAN00077:  770.4019980.551266  0.  CBM
> :BAN00078:  780.4019980.551266  0.
> :BAN00079:  790.4728340.603663  0.
> :BAN00080:  800.4728340.603663  0.
> :BAN00081:  810.5567370.634231  0.
> Energy to separate low and high energystates:   -0.57035
>
> Just above this part, I see
> :KPT   :  NUMBER OF K-POINTS: 40
>0.0   0.0 angle (M,z), angle (M,x) deg
>
> SPIN-ORBIT EIGENVALUES:
>  K=   0.14286   0.14286   0.14286 1  (In case of "Si" it is 0 0 0
> so you took KP =1?)
>   MATRIX SIZE=  552   WEIGHT= 8.00
>
> Does it mean that I should look for #KP 1? and then of course, bandinxed
> 75,76 for VBM and CBM, respectively.
> But in case of Si, you took #KP =1 for VBM and #KP=15 for CBM.
> So now the band index is clear to me.
>
> My next query is, how can I know #KP for VBM and CBM?
>
> Sorry for the long conversation.
>
> Thank you
> Bhamu
>
> On Mon, Mar 8, 2021 at 8:48 PM Rubel, Oleg  rub...@mcmaster.ca><mailto:rub...@mcmaster.ca<mailto:rub...@mcmaster.ca>>>
> wrote:
> Dear Bhamu,
>
> it seems you have k-point index=38, band index=653. To be on a safe side,
> I would look for band ranges (":BANXXX

Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg,
Before sending my last email to the mailing list, I checked with the digits
too.
Also, a simple grep command can grep the nearest number from all the files
present in the working directory and I used this trick too.

I don't really don't know where is the mistake.

Regards
Bhamu




On Thu, Mar 11, 2021, 07:56 Rubel, Oleg  wrote:

> I am glad Si worked out. Sorry, Bhamu. You need to figure it out even if
> it takes more time. When searching through eigenvalues, keep in mind the
> number of digits. For instance, 0.383706 from case.scf can appear as
> 0.3837058 in the eigenvalue file.
>
> All the best
> Oleg
>
> 
> From: Wien  on behalf of Dr. K.
> C. Bhamu 
> Sent: Wednesday, March 10, 2021 11:50
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Oleg
> I tried to follow your advice and it worked for Si case. I found VBM at
> #KP1 and CBM at #KP15. The band index edges were matched with the
> particular KP in case.energyso.
>
> But In my case, I could not find the VBM/CBM edges either in case.eneryso
> or in case.bands.agr/spagetti_ene.
>
> I finished two different calculations (with shifted k-mesh and unshifted
> k-mesh) and both can be downloaded from [1].
> [1] https://we.tl/t-Mhv6nv4Zlf
>
> I would be grateful to you, if you can suggest me #KP's with respect to
> VBM/CBM.
> CBM is not exactly on high-symmetry  k-point.
>
>
> Thank you
> Bhamu
>
>
> On Tue, Mar 9, 2021 at 11:13 PM Rubel, Oleg  rub...@mcmaster.ca>> wrote:
> Dear Bhamu,
>
> to get a VBM k-point index, you would need to look for "0.383706" in your
> case.energyso and see which k-point this eigenvalue belongs to. For CBE,
> look for "0.401998" (it can be a different k-point).
>
> In Si VBM is at Gamma, and CBM is far away from Gamma. Thus we have two
> different k-points. After some trials, I found that 7x7x7 unshifted k-mesh
> "hits" CBM of Si quite precisely.
>
> Of course you need to be confident that the selected k-mesh "hits" the
> relevant extremum (extrema) of your band structure. For instance if you
> need Gamma, do not select a shifted mesh. When the extremum is away from
> the high-symmetry points and coordinates are known, it might be easier to
> use case.klist_band and target the point(s) of interest.
>
> I hope it helps
> Oleg
>
> 
> From: Wien  wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Dr. K. C. Bhamu <
> kcbham...@gmail.com<mailto:kcbham...@gmail.com>>
> Sent: Tuesday, March 9, 2021 08:15
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Oleg
> Sorry for the late reply. As we have the opposite time zone so I am
> replying according to your office time.
>
> My previous information was from pbe.spaghetti_ene.
>
> Here is the relevant part from case.scf.
>
>  Bandranges (emin - emax) and occupancy:
> :BAN00066:  660.2189000.284902  1.
> :BAN00067:  670.2817550.322256  1.
> :BAN00068:  680.2817550.322256  1.
> :BAN00069:  690.2879140.335582  1.
> :BAN00070:  700.2879140.335582  1.
> :BAN00071:  710.2941570.351734  1.
> :BAN00072:  720.2941570.351734  1.
> :BAN00073:  730.3010710.368987  1.
> :BAN00074:  740.3010710.368987  1.
> :BAN00075:  750.3400590.383706  1.
> :BAN00076:  760.3400590.383706  1.  VBM
> :BAN00077:  770.4019980.551266  0.  CBM
> :BAN00078:  780.4019980.551266  0.
> :BAN00079:  790.4728340.603663  0.
> :BAN00080:  800.4728340.603663  0.
> :BAN00081:  810.5567370.634231  0.
> Energy to separate low and high energystates:   -0.57035
>
> Just above this part, I see
> :KPT   :  NUMBER OF K-POINTS: 40
>0.0   0.0 angle (M,z), angle (M,x) deg
>
> SPIN-ORBIT EIGENVALUES:
>  K=   0.14286   0.14286   0.14286 1  (In case of "Si" it is 0 0 0
> so you took KP =1?)
>   MATRIX SIZE=  552   WEIGHT= 8.00
>
> Does it mean that I should look for #KP 1? and then of course, bandinxed
> 75,76 for VBM and CBM, respectively.
> But in case of Si, you took #KP =1 for VBM and #KP=15 for CBM.
> So now the band index is clear to me.
>
> My next query is, how can I know #KP for VBM and CBM?
>
> Sorry for the long conversation.
>
> Thank you
> Bhamu
>
> On Mon, Mar 8, 2021 at 8:48 PM Rubel, Oleg  rub...@mcmaster.ca>&l

Re: [Wien] opticcpara crashed for mstar

[Rubel, Oleg]

I am glad Si worked out. Sorry, Bhamu. You need to figure it out even if it 
takes more time. When searching through eigenvalues, keep in mind the number of 
digits. For instance, 0.383706 from case.scf can appear as 0.3837058 in the 
eigenvalue file.

All the best
Oleg


From: Wien  on behalf of Dr. K. C. 
Bhamu 
Sent: Wednesday, March 10, 2021 11:50
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Oleg
I tried to follow your advice and it worked for Si case. I found VBM at  #KP1 
and CBM at #KP15. The band index edges were matched with the particular KP in 
case.energyso.

But In my case, I could not find the VBM/CBM edges either in case.eneryso or in 
case.bands.agr/spagetti_ene.

I finished two different calculations (with shifted k-mesh and unshifted 
k-mesh) and both can be downloaded from [1].
[1] https://we.tl/t-Mhv6nv4Zlf

I would be grateful to you, if you can suggest me #KP's with respect to VBM/CBM.
CBM is not exactly on high-symmetry  k-point.


Thank you
Bhamu


On Tue, Mar 9, 2021 at 11:13 PM Rubel, Oleg 
mailto:rub...@mcmaster.ca>> wrote:
Dear Bhamu,

to get a VBM k-point index, you would need to look for "0.383706" in your 
case.energyso and see which k-point this eigenvalue belongs to. For CBE, look 
for "0.401998" (it can be a different k-point).

In Si VBM is at Gamma, and CBM is far away from Gamma. Thus we have two 
different k-points. After some trials, I found that 7x7x7 unshifted k-mesh 
"hits" CBM of Si quite precisely.

Of course you need to be confident that the selected k-mesh "hits" the relevant 
extremum (extrema) of your band structure. For instance if you need Gamma, do 
not select a shifted mesh. When the extremum is away from the high-symmetry 
points and coordinates are known, it might be easier to use case.klist_band and 
target the point(s) of interest.

I hope it helps
Oleg


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Dr. K. C. Bhamu mailto:kcbham...@gmail.com>>
Sent: Tuesday, March 9, 2021 08:15
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Oleg
Sorry for the late reply. As we have the opposite time zone so I am replying 
according to your office time.

My previous information was from pbe.spaghetti_ene.

Here is the relevant part from case.scf.

 Bandranges (emin - emax) and occupancy:
:BAN00066:  660.2189000.284902  1.
:BAN00067:  670.2817550.322256  1.
:BAN00068:  680.2817550.322256  1.
:BAN00069:  690.2879140.335582  1.
:BAN00070:  700.2879140.335582  1.
:BAN00071:  710.2941570.351734  1.
:BAN00072:  720.2941570.351734  1.
:BAN00073:  730.3010710.368987  1.
:BAN00074:  740.3010710.368987  1.
:BAN00075:  750.3400590.383706  1.
:BAN00076:  760.3400590.383706  1.  VBM
:BAN00077:  770.4019980.551266  0.  CBM
:BAN00078:  780.4019980.551266  0.
:BAN00079:  790.4728340.603663  0.
:BAN00080:  800.4728340.603663  0.
:BAN00081:  810.5567370.634231  0.
Energy to separate low and high energystates:   -0.57035

Just above this part, I see
:KPT   :  NUMBER OF K-POINTS: 40
   0.0   0.0 angle (M,z), angle (M,x) deg

SPIN-ORBIT EIGENVALUES:
 K=   0.14286   0.14286   0.14286 1  (In case of "Si" it is 0 0 0 so 
you took KP =1?)
  MATRIX SIZE=  552   WEIGHT= 8.00

Does it mean that I should look for #KP 1? and then of course, bandinxed 75,76 
for VBM and CBM, respectively.
But in case of Si, you took #KP =1 for VBM and #KP=15 for CBM.
So now the band index is clear to me.

My next query is, how can I know #KP for VBM and CBM?

Sorry for the long conversation.

Thank you
Bhamu

On Mon, Mar 8, 2021 at 8:48 PM Rubel, Oleg 
mailto:rub...@mcmaster.ca><mailto:rub...@mcmaster.ca<mailto:rub...@mcmaster.ca>>>
 wrote:
Dear Bhamu,

it seems you have k-point index=38, band index=653. To be on a safe side, I 
would look for band ranges (":BANXXX") in case.scf (last iteration). The 
occupancies are written down in the same table. If you have questions about 
interpretation of :BANXXX, it will be better if you list this section for your 
SCF file.

Thanks
Oleg


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>>
 on behalf of Dr. K. C. Bhamu 
mailto:kcbham...@gmail.com><mailto:kcbham...@gmail.com<mailto:kcbham...@gmail.com>>>
Sent: Sunday, March 7, 2021 08:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] op

Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg
I tried to follow your advice and it worked for Si case. I found VBM at
#KP1 and CBM at #KP15. The band index edges were matched with the
particular KP in case.energyso.

But In my case, I could not find the VBM/CBM edges either in case.eneryso
or in case.bands.agr/spagetti_ene.

I finished two different calculations (with shifted k-mesh and unshifted
k-mesh) and both can be downloaded from [1].
[1] https://we.tl/t-Mhv6nv4Zlf

I would be grateful to you, if you can suggest me #KP's with respect to
VBM/CBM.
CBM is not exactly on high-symmetry  k-point.


Thank you
Bhamu


On Tue, Mar 9, 2021 at 11:13 PM Rubel, Oleg  wrote:

> Dear Bhamu,
>
> to get a VBM k-point index, you would need to look for "0.383706" in your
> case.energyso and see which k-point this eigenvalue belongs to. For CBE,
> look for "0.401998" (it can be a different k-point).
>
> In Si VBM is at Gamma, and CBM is far away from Gamma. Thus we have two
> different k-points. After some trials, I found that 7x7x7 unshifted k-mesh
> "hits" CBM of Si quite precisely.
>
> Of course you need to be confident that the selected k-mesh "hits" the
> relevant extremum (extrema) of your band structure. For instance if you
> need Gamma, do not select a shifted mesh. When the extremum is away from
> the high-symmetry points and coordinates are known, it might be easier to
> use case.klist_band and target the point(s) of interest.
>
> I hope it helps
> Oleg
>
> 
> From: Wien  on behalf of Dr. K.
> C. Bhamu 
> Sent: Tuesday, March 9, 2021 08:15
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Oleg
> Sorry for the late reply. As we have the opposite time zone so I am
> replying according to your office time.
>
> My previous information was from pbe.spaghetti_ene.
>
> Here is the relevant part from case.scf.
>
>  Bandranges (emin - emax) and occupancy:
> :BAN00066:  660.2189000.284902  1.
> :BAN00067:  670.2817550.322256  1.
> :BAN00068:  680.2817550.322256  1.
> :BAN00069:  690.2879140.335582  1.
> :BAN00070:  700.2879140.335582  1.
> :BAN00071:  710.2941570.351734  1.
> :BAN00072:  720.2941570.351734  1.
> :BAN00073:  730.3010710.368987  1.
> :BAN00074:  740.3010710.368987  1.
> :BAN00075:  750.3400590.383706  1.
> :BAN00076:  760.3400590.383706  1.  VBM
> :BAN00077:  770.4019980.551266  0.  CBM
> :BAN00078:  780.4019980.551266  0.
> :BAN00079:  790.4728340.603663  0.
> :BAN00080:  800.4728340.603663  0.
> :BAN00081:  810.5567370.634231  0.
> Energy to separate low and high energystates:   -0.57035
>
> Just above this part, I see
> :KPT   :  NUMBER OF K-POINTS: 40
>0.0   0.0 angle (M,z), angle (M,x) deg
>
> SPIN-ORBIT EIGENVALUES:
>  K=   0.14286   0.14286   0.14286 1  (In case of "Si" it is 0 0 0
> so you took KP =1?)
>   MATRIX SIZE=  552   WEIGHT= 8.00
>
> Does it mean that I should look for #KP 1? and then of course, bandinxed
> 75,76 for VBM and CBM, respectively.
> But in case of Si, you took #KP =1 for VBM and #KP=15 for CBM.
> So now the band index is clear to me.
>
> My next query is, how can I know #KP for VBM and CBM?
>
> Sorry for the long conversation.
>
> Thank you
> Bhamu
>
> On Mon, Mar 8, 2021 at 8:48 PM Rubel, Oleg  rub...@mcmaster.ca>> wrote:
> Dear Bhamu,
>
> it seems you have k-point index=38, band index=653. To be on a safe side,
> I would look for band ranges (":BANXXX") in case.scf (last iteration). The
> occupancies are written down in the same table. If you have questions about
> interpretation of :BANXXX, it will be better if you list this section for
> your SCF file.
>
> Thanks
> Oleg
>
> 
> From: Wien  wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Dr. K. C. Bhamu <
> kcbham...@gmail.com<mailto:kcbham...@gmail.com>>
> Sent: Sunday, March 7, 2021 08:09
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Oleg
> Sorry to interrupt you.
> Earlier I was looking for the wrong file.
> My case.klist has 40 k-points and thus #KP also varies upto 40.
> From my eigenvalue file, my VBM lies on band index=38 (XX)
> row number   KP(YY)  ENE
> 6531.08800-0.04699
> So according to your hint, I should look for #KP 653 and then index number

Re: [Wien] opticcpara crashed for mstar

[Rubel, Oleg]

Dear Bhamu,

to get a VBM k-point index, you would need to look for "0.383706" in your 
case.energyso and see which k-point this eigenvalue belongs to. For CBE, look 
for "0.401998" (it can be a different k-point).

In Si VBM is at Gamma, and CBM is far away from Gamma. Thus we have two 
different k-points. After some trials, I found that 7x7x7 unshifted k-mesh 
"hits" CBM of Si quite precisely.

Of course you need to be confident that the selected k-mesh "hits" the relevant 
extremum (extrema) of your band structure. For instance if you need Gamma, do 
not select a shifted mesh. When the extremum is away from the high-symmetry 
points and coordinates are known, it might be easier to use case.klist_band and 
target the point(s) of interest.

I hope it helps
Oleg


From: Wien  on behalf of Dr. K. C. 
Bhamu 
Sent: Tuesday, March 9, 2021 08:15
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Oleg
Sorry for the late reply. As we have the opposite time zone so I am replying 
according to your office time.

My previous information was from pbe.spaghetti_ene.

Here is the relevant part from case.scf.

 Bandranges (emin - emax) and occupancy:
:BAN00066:  660.2189000.284902  1.
:BAN00067:  670.2817550.322256  1.
:BAN00068:  680.2817550.322256  1.
:BAN00069:  690.2879140.335582  1.
:BAN00070:  700.2879140.335582  1.
:BAN00071:  710.2941570.351734  1.
:BAN00072:  720.2941570.351734  1.
:BAN00073:  730.3010710.368987  1.
:BAN00074:  740.3010710.368987  1.
:BAN00075:  750.3400590.383706  1.
:BAN00076:  760.3400590.383706  1.  VBM
:BAN00077:  770.4019980.551266  0.  CBM
:BAN00078:  780.4019980.551266  0.
:BAN00079:  790.4728340.603663  0.
:BAN00080:  800.4728340.603663  0.
:BAN00081:  810.5567370.634231  0.
Energy to separate low and high energystates:   -0.57035

Just above this part, I see
:KPT   :  NUMBER OF K-POINTS: 40
   0.0   0.0 angle (M,z), angle (M,x) deg

SPIN-ORBIT EIGENVALUES:
 K=   0.14286   0.14286   0.14286 1  (In case of "Si" it is 0 0 0 so 
you took KP =1?)
  MATRIX SIZE=  552   WEIGHT= 8.00

Does it mean that I should look for #KP 1? and then of course, bandinxed 75,76 
for VBM and CBM, respectively.
But in case of Si, you took #KP =1 for VBM and #KP=15 for CBM.
So now the band index is clear to me.

My next query is, how can I know #KP for VBM and CBM?

Sorry for the long conversation.

Thank you
Bhamu

On Mon, Mar 8, 2021 at 8:48 PM Rubel, Oleg 
mailto:rub...@mcmaster.ca>> wrote:
Dear Bhamu,

it seems you have k-point index=38, band index=653. To be on a safe side, I 
would look for band ranges (":BANXXX") in case.scf (last iteration). The 
occupancies are written down in the same table. If you have questions about 
interpretation of :BANXXX, it will be better if you list this section for your 
SCF file.

Thanks
Oleg


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Dr. K. C. Bhamu mailto:kcbham...@gmail.com>>
Sent: Sunday, March 7, 2021 08:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Oleg
Sorry to interrupt you.
Earlier I was looking for the wrong file.
My case.klist has 40 k-points and thus #KP also varies upto 40.
>From my eigenvalue file, my VBM lies on band index=38 (XX)
row number   KP(YY)  ENE
6531.08800-0.04699
So according to your hint, I should look for #KP 653 and then index number 38.
But I have #KP upto 40.
You also mentioned occupancy, but I could not understand it.

Could you please correct me?

Thank you in advance.
Regards
Bhamu






On Thu, Mar 4, 2021 at 10:51 PM Rubel, Oleg 
mailto:rub...@mcmaster.ca><mailto:rub...@mcmaster.ca<mailto:rub...@mcmaster.ca>>>
 wrote:
Oh, sorry about the misunderstanding. In your previous correspondence it 
sounded as you had a confusion about which klist file is used.

> In my case the CBM/CMB is at N-point which is located at 622 row number in 
> case.klist_band. But I have only 20 K-points in my case.klist and thus the 
> total KP in mstar output file is also 20.

To get band edges, I would check an eigenvalues file to identify band number 
XX, k point number YY, occupancy. Then look for a line "# KP: YY" and band XX 
below that in the output of mstar.

I hope it answers the question
Oleg
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuw

Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg
Sorry for the late reply. As we have the opposite time zone so I am
replying according to your office time.

My previous information was from pbe.spaghetti_ene.

Here is the relevant part from case.scf.

 Bandranges (emin - emax) and occupancy:
:BAN00066:  660.2189000.284902  1.
:BAN00067:  670.2817550.322256  1.
:BAN00068:  680.2817550.322256  1.
:BAN00069:  690.2879140.335582  1.
:BAN00070:  700.2879140.335582  1.
:BAN00071:  710.2941570.351734  1.
:BAN00072:  720.2941570.351734  1.
:BAN00073:  730.3010710.368987  1.
:BAN00074:  740.3010710.368987  1.
:BAN00075:  750.3400590.383706  1.

*:BAN00076:  760.3400590.383706  1.  VBM:BAN00077:  77
 0.4019980.551266  0.  CBM*
:BAN00078:  780.4019980.551266  0.
:BAN00079:  790.4728340.603663  0.
:BAN00080:  800.4728340.603663  0.
:BAN00081:  810.5567370.634231  0.
Energy to separate low and high energystates:   -0.57035

Just above this part, I see
:KPT   :  NUMBER OF K-POINTS: 40
   0.0   0.0 angle (M,z), angle (M,x) deg

SPIN-ORBIT EIGENVALUES:
 K=   0.14286   0.14286   0.14286 *1  (In case of "Si" it is 0 0 0
so you took KP =1?)*
  MATRIX SIZE=  552   WEIGHT= 8.00

Does it mean that I should look for #KP 1? and then of course, bandinxed
75,76 for VBM and CBM, respectively.
But in case of Si, you took #KP =1 for VBM and #KP=15 for CBM.
So now the band index is clear to me.

My next query is, how can I know #KP for VBM and CBM?

Sorry for the long conversation.

Thank you
Bhamu

On Mon, Mar 8, 2021 at 8:48 PM Rubel, Oleg  wrote:

> Dear Bhamu,
>
> it seems you have k-point index=38, band index=653. To be on a safe side,
> I would look for band ranges (":BANXXX") in case.scf (last iteration). The
> occupancies are written down in the same table. If you have questions about
> interpretation of :BANXXX, it will be better if you list this section for
> your SCF file.
>
> Thanks
> Oleg
>
> 
> From: Wien  on behalf of Dr. K.
> C. Bhamu 
> Sent: Sunday, March 7, 2021 08:09
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Oleg
> Sorry to interrupt you.
> Earlier I was looking for the wrong file.
> My case.klist has 40 k-points and thus #KP also varies upto 40.
> From my eigenvalue file, my VBM lies on band index=38 (XX)
> row number   KP(YY)  ENE
> 6531.08800-0.04699
> So according to your hint, I should look for #KP 653 and then index number
> 38.
> But I have #KP upto 40.
> You also mentioned occupancy, but I could not understand it.
>
> Could you please correct me?
>
> Thank you in advance.
> Regards
> Bhamu
>
>
>
>
>
>
> On Thu, Mar 4, 2021 at 10:51 PM Rubel, Oleg  rub...@mcmaster.ca>> wrote:
> Oh, sorry about the misunderstanding. In your previous correspondence it
> sounded as you had a confusion about which klist file is used.
>
> > In my case the CBM/CMB is at N-point which is located at 622 row number
> in case.klist_band. But I have only 20 K-points in my case.klist and thus
> the total KP in mstar output file is also 20.
>
> To get band edges, I would check an eigenvalues file to identify band
> number XX, k point number YY, occupancy. Then look for a line "# KP: YY"
> and band XX below that in the output of mstar.
>
> I hope it answers the question
> Oleg
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
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SEARCH the MAILING-LIST at:  
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Re: [Wien] opticcpara crashed for mstar

[Rubel, Oleg]

Dear Bhamu,

it seems you have k-point index=38, band index=653. To be on a safe side, I 
would look for band ranges (":BANXXX") in case.scf (last iteration). The 
occupancies are written down in the same table. If you have questions about 
interpretation of :BANXXX, it will be better if you list this section for your 
SCF file.

Thanks
Oleg


From: Wien  on behalf of Dr. K. C. 
Bhamu 
Sent: Sunday, March 7, 2021 08:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Oleg
Sorry to interrupt you.
Earlier I was looking for the wrong file.
My case.klist has 40 k-points and thus #KP also varies upto 40.
>From my eigenvalue file, my VBM lies on band index=38 (XX)
row number   KP(YY)  ENE
6531.08800-0.04699
So according to your hint, I should look for #KP 653 and then index number 38.
But I have #KP upto 40.
You also mentioned occupancy, but I could not understand it.

Could you please correct me?

Thank you in advance.
Regards
Bhamu






On Thu, Mar 4, 2021 at 10:51 PM Rubel, Oleg 
mailto:rub...@mcmaster.ca>> wrote:
Oh, sorry about the misunderstanding. In your previous correspondence it 
sounded as you had a confusion about which klist file is used.

> In my case the CBM/CMB is at N-point which is located at 622 row number in 
> case.klist_band. But I have only 20 K-points in my case.klist and thus the 
> total KP in mstar output file is also 20.

To get band edges, I would check an eigenvalues file to identify band number 
XX, k point number YY, occupancy. Then look for a line "# KP: YY" and band XX 
below that in the output of mstar.

I hope it answers the question
Oleg
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg
Sorry to interrupt you.
Earlier I was looking for the wrong file.
My case.klist has 40 k-points and thus #KP also varies upto 40.
>From my eigenvalue file, my VBM lies on band index=38 (XX)
row number   KP(YY)  ENE
6531.08800-0.04699
So according to your hint, I should look for #KP 653 and then index number
38.
But I have #KP upto 40.
You also mentioned occupancy, but I could not understand it.

Could you please correct me?

Thank you in advance.
Regards
Bhamu






On Thu, Mar 4, 2021 at 10:51 PM Rubel, Oleg  wrote:

> Oh, sorry about the misunderstanding. In your previous correspondence it
> sounded as you had a confusion about which klist file is used.
>
> > In my case the CBM/CMB is at N-point which is located at 622 row number
> in case.klist_band. But I have only 20 K-points in my case.klist and thus
> the total KP in mstar output file is also 20.
>
> To get band edges, I would check an eigenvalues file to identify band
> number XX, k point number YY, occupancy. Then look for a line "# KP: YY"
> and band XX below that in the output of mstar.
>
> I hope it answers the question
> Oleg
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] opticcpara crashed for mstar

[Rubel, Oleg]

Oh, sorry about the misunderstanding. In your previous correspondence it 
sounded as you had a confusion about which klist file is used.

> In my case the CBM/CMB is at N-point which is located at 622 row number in 
> case.klist_band. But I have only 20 K-points in my case.klist and thus the 
> total KP in mstar output file is also 20.

To get band edges, I would check an eigenvalues file to identify band number 
XX, k point number YY, occupancy. Then look for a line "# KP: YY" and band XX 
below that in the output of mstar.

I hope it answers the question
Oleg
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Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof Oleg
I understand the procedure with case.klist or case.klist_band. my question
was not for the procedure.
My question is how to get m* from my attached files mstar output file? I
couldn't identify the KP index that has the m* for request VBM and cbm.
Please have a look on my supplied files.


Thank you very much
Bhamu

On Fri, Mar 5, 2021, 00:49 Rubel, Oleg  wrote:

> Dear Bhamu,
>
> mstar gets k points from case.mommat2[up/dn] file. It is create by OPTIC.
> The OPTIC, in turn, gets k points from vector files. Thus you need to have
> right k points in the vector files.
>
> The procedure described in
> https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) has a
> part
>
> # WFs and eigenvalues with increased band range
> x lapw1
> x lapwso
>
> This will use case.klist (not case.klist_band) to generate vector files at
> LAPW1 step. Then it propagates to LAPWSO and OPTIC.
> If you want k points from case.klist_band, we need to generate vector
> files with (-band) option in LAPW1
>
> # WFs and eigenvalues with increased band range
> x lapw1 -band
> x lapwso
>
> There are not other changes in the workflow. Then k points from
> case.klist_band propagate into LAPWSO, OPTIC, and mstar eventually.
>
> Best regards
> Oleg
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] opticcpara crashed for mstar

[Rubel, Oleg]

Dear Bhamu,

mstar gets k points from case.mommat2[up/dn] file. It is create by OPTIC. The 
OPTIC, in turn, gets k points from vector files. Thus you need to have right k 
points in the vector files.

The procedure described in 
https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) has a part

# WFs and eigenvalues with increased band range
x lapw1
x lapwso

This will use case.klist (not case.klist_band) to generate vector files at 
LAPW1 step. Then it propagates to LAPWSO and OPTIC.
If you want k points from case.klist_band, we need to generate vector files 
with (-band) option in LAPW1

# WFs and eigenvalues with increased band range
x lapw1 -band
x lapwso

There are not other changes in the workflow. Then k points from case.klist_band 
propagate into LAPWSO, OPTIC, and mstar eventually.

Best regards
Oleg
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Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg,

I could not understand how to find the mstar for CBM and VBM.
I came across [1], where you are talking about case.klist_band. I
understand that the position of "G" Point is at 13 in that case so we need
to consider KP-13. Then the entry under KP-13 covers the band index. We can
get the band index from the case.bands.agr file.
Please correct me if I am wrong.

In my case the CBM/CMB is at N-point which is located at 622 row number in
case.klist_band. But I have only 20 K-points in my case.klist and thus the
total KP in mstar output file is also 20.
In my case.bands.agr the VBM  band index is 75. So what I understand is I
should find the 75th band index in mstar output file under KP-X (but here X
is unknown for me as case.klist file has only 20 k-points).
I am keeping my all necessary files here [2].

NOTE: I did not use case.klist_band file for the calculation and I am
keeping case.klist_band and case.bands.agr files [2] from my previously
finished calculation for band structure.

[1].
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20713.html

[2]. https://we.tl/t-FsnY88gTgx

Thank you
Bhamu


On Thu, Mar 4, 2021 at 3:01 AM Rubel, Oleg  wrote:

> You are right, it is not a universal line. It implies that the system is
> not magnetic (N at the end). Also, it avoids relativistic local orbitals
> (RLOs), which is default in init_so_lapw. I cannot point to a reference,
> but it seems that optic is not compatible with RLOs? (Maybe someone can
> comment.)
>
> Thank you
> Oleg
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Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Thank you Prof. Oleg for the clarification.
You are right, optic is not compatible with RLOs. It is well explained by
Gavin in the past for one of my query.

Thank you very much
Bhamu

On Thu, Mar 4, 2021, 06:31 Rubel, Oleg  wrote:

> You are right, it is not a universal line. It implies that the system is
> not magnetic (N at the end). Also, it avoids relativistic local orbitals
> (RLOs), which is default in init_so_lapw. I cannot point to a reference,
> but it seems that optic is not compatible with RLOs? (Maybe someone can
> comment.)
>
> Thank you
> Oleg
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> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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Re: [Wien] opticcpara crashed for mstar

[Rubel, Oleg]

You are right, it is not a universal line. It implies that the system is not 
magnetic (N at the end). Also, it avoids relativistic local orbitals (RLOs), 
which is default in init_so_lapw. I cannot point to a reference, but it seems 
that optic is not compatible with RLOs? (Maybe someone can comment.)

Thank you
Oleg
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Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

I have a quick question:
You mention about Si
echo -e "0 0 1\n\n\n\nN\n" | init_so_lapw

Is it true for all the cases that we should modify it according to the
system?
I have modified this line for my system.

Thank you
Bhamu



On Thu, Mar 4, 2021 at 1:58 AM Rubel, Oleg  wrote:

> Dear Bhamu,
>
> the error you mention in the latest email is (probably) caused by the way
> optic deals with SOC. The section "8.19.1 Execution" of the UG mentions "In
> cases of non-spinpolarized spin-orbit calculations WITHOUT inversion
> symmetry one must do some tricks and “mimic” a spinpolarized calculation:".
> Si does have an inversion symmetry but, to be on a safe side, I would do
> the trick.
>
> ~~ serial calculation ~~
>
> Steps are described in
> https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) under
> "# fake spin-polarized calculation for optic" section immediately before
> calling optic.
>
> ...
> # fake spin-polarized calculation for optic
> rm ${case}.vspup
> ln -s ${case}.vsp ${case}.vspup
> rm ${case}.vspdn
> ln -s ${case}.vsp ${case}.vspdn
> ln -s ${case}.vectorso ${case}.vectorsoup
> ...
>
> It relies on the ${case} variable. Maybe it was not set up?
>
> case=${PWD##*/}
>
> Please check the variable and all symbolic links.
>
> ~~ parallel calculation ~~
>
> Now when you run optic in parallel (-p) after
>
> run_lapw ... -so -p
>
> the same "ln ..." has to be done to all case.vectorso_XX files. To deal
> with this, I have a bash script:
>
> # fake spin-polarized calculation for optic
> echo "making symbolic link: ${case}.vspup -> ${case}.vsp"
> rm ${case}.vspup
> ln -s ${case}.vsp ${case}.vspup
> echo "making symbolic link: ${case}.vspdn -> ${case}.vsp"
> rm ${case}.vspdn
> ln -s ${case}.vsp ${case}.vspdn
> i="1" # init counter for parallel files
> filevec=${case}.vectorso_${i} # name of vector file
> while [ -f "$filevec" ] # while the vector file exists
> do
>   echo "$filevec exist"
>   echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"
>   ln -s $filevec ${case}.vectorsoup_${i}
>   i=$[$i+1] # increment the counter
>   filevec=${case}.vectorso_${i} # next vector file
> done
>
> You need to verify that alter running the script you have
> pbe.vectorsoup_XX files in place.
>
>
> I hope it will help
> Oleg
>
> 
> From: Wien  on behalf of Dr. K.
> C. Bhamu 
> Sent: Wednesday, March 3, 2021 14:04
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Peter
> I have tried with the new opticpara_lapw but still I am getting the same
> error:
>
> x_lapw optic -so -up -p
>
> [1] 13614
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> [1] 13619
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> [1] 13624
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> **  OPTIC crashed!
> 0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w
> error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
> upoptic.def   failed
>  cat *error
>
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_10
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_11
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_12
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_13
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_14
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_15
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_16
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_1
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_2
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  

Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg
Thank you very much.
It worked for me. I was running that serial script for a parallel
calculation.
Thank you for developing a perfect toop for the Wien2k community.

I will get back to you if I have any questions.

Regards
Bhamu

On Thu, Mar 4, 2021 at 1:58 AM Rubel, Oleg  wrote:

> Dear Bhamu,
>
> the error you mention in the latest email is (probably) caused by the way
> optic deals with SOC. The section "8.19.1 Execution" of the UG mentions "In
> cases of non-spinpolarized spin-orbit calculations WITHOUT inversion
> symmetry one must do some tricks and “mimic” a spinpolarized calculation:".
> Si does have an inversion symmetry but, to be on a safe side, I would do
> the trick.
>
> ~~ serial calculation ~~
>
> Steps are described in
> https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) under
> "# fake spin-polarized calculation for optic" section immediately before
> calling optic.
>
> ...
> # fake spin-polarized calculation for optic
> rm ${case}.vspup
> ln -s ${case}.vsp ${case}.vspup
> rm ${case}.vspdn
> ln -s ${case}.vsp ${case}.vspdn
> ln -s ${case}.vectorso ${case}.vectorsoup
> ...
>
> It relies on the ${case} variable. Maybe it was not set up?
>
> case=${PWD##*/}
>
> Please check the variable and all symbolic links.
>
> ~~ parallel calculation ~~
>
> Now when you run optic in parallel (-p) after
>
> run_lapw ... -so -p
>
> the same "ln ..." has to be done to all case.vectorso_XX files. To deal
> with this, I have a bash script:
>
> # fake spin-polarized calculation for optic
> echo "making symbolic link: ${case}.vspup -> ${case}.vsp"
> rm ${case}.vspup
> ln -s ${case}.vsp ${case}.vspup
> echo "making symbolic link: ${case}.vspdn -> ${case}.vsp"
> rm ${case}.vspdn
> ln -s ${case}.vsp ${case}.vspdn
> i="1" # init counter for parallel files
> filevec=${case}.vectorso_${i} # name of vector file
> while [ -f "$filevec" ] # while the vector file exists
> do
>   echo "$filevec exist"
>   echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"
>   ln -s $filevec ${case}.vectorsoup_${i}
>   i=$[$i+1] # increment the counter
>   filevec=${case}.vectorso_${i} # next vector file
> done
>
> You need to verify that alter running the script you have
> pbe.vectorsoup_XX files in place.
>
>
> I hope it will help
> Oleg
>
> 
> From: Wien  on behalf of Dr. K.
> C. Bhamu 
> Sent: Wednesday, March 3, 2021 14:04
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Peter
> I have tried with the new opticpara_lapw but still I am getting the same
> error:
>
> x_lapw optic -so -up -p
>
> [1] 13614
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> [1] 13619
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> [1] 13624
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> **  OPTIC crashed!
> 0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w
> error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
> upoptic.def   failed
>  cat *error
>
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_10
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_11
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_12
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_13
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_14
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_15
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_16
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_1
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_2
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit:

Re: [Wien] opticcpara crashed for mstar

[Rubel, Oleg]

Dear Bhamu,

the error you mention in the latest email is (probably) caused by the way optic 
deals with SOC. The section "8.19.1 Execution" of the UG mentions "In cases of 
non-spinpolarized spin-orbit calculations WITHOUT inversion symmetry one must 
do some tricks and “mimic” a spinpolarized calculation:". Si does have an 
inversion symmetry but, to be on a safe side, I would do the trick.

~~ serial calculation ~~

Steps are described in 
https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) under "# 
fake spin-polarized calculation for optic" section immediately before calling 
optic.

...
# fake spin-polarized calculation for optic
rm ${case}.vspup
ln -s ${case}.vsp ${case}.vspup
rm ${case}.vspdn
ln -s ${case}.vsp ${case}.vspdn
ln -s ${case}.vectorso ${case}.vectorsoup
...

It relies on the ${case} variable. Maybe it was not set up?

case=${PWD##*/}

Please check the variable and all symbolic links.

~~ parallel calculation ~~

Now when you run optic in parallel (-p) after

run_lapw ... -so -p

the same "ln ..." has to be done to all case.vectorso_XX files. To deal with 
this, I have a bash script:

# fake spin-polarized calculation for optic
echo "making symbolic link: ${case}.vspup -> ${case}.vsp"
rm ${case}.vspup
ln -s ${case}.vsp ${case}.vspup
echo "making symbolic link: ${case}.vspdn -> ${case}.vsp"
rm ${case}.vspdn
ln -s ${case}.vsp ${case}.vspdn
i="1" # init counter for parallel files
filevec=${case}.vectorso_${i} # name of vector file
while [ -f "$filevec" ] # while the vector file exists
do
  echo "$filevec exist"
  echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"
  ln -s $filevec ${case}.vectorsoup_${i}
  i=$[$i+1] # increment the counter
  filevec=${case}.vectorso_${i} # next vector file
done

You need to verify that alter running the script you have pbe.vectorsoup_XX 
files in place.


I hope it will help
Oleg


From: Wien  on behalf of Dr. K. C. 
Bhamu 
Sent: Wednesday, March 3, 2021 14:04
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Peter
I have tried with the new opticpara_lapw but still I am getting the same error:

x_lapw optic -so -up -p

[1] 13614
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 13619
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 13624
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeop_$loop
**  OPTIC crashed!
0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so upoptic.def   
failed
 cat *error

 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_10
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_11
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_12
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_13
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_14
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_15
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_16
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_1
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_2
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_3
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_4
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_5
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_6
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_7
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_8
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_9
 'OPTIC' -  status: OLD  form: UNFORMATTED
**  Error in Parallel OPTIC
**  Error in Paral

Re: [Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Peter
I have tried with the new opticpara_lapw but still I am getting the same
error:


*x_lapw optic -so -up -p*

[1] 13614
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 13619
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 13624
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
**  OPTIC crashed!
0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
upoptic.def   failed
* cat *error*

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_10

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_11

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_12

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_13

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_14

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_15

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_16

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_1

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_2

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_3

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_4

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_5

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_6

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_7

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_8

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_9

 'OPTIC' -  status: OLD  form: UNFORMATTED

**  Error in Parallel OPTIC
**  Error in Parallel OPTIC

On Wed, Mar 3, 2021 at 11:53 PM Peter Blaha 
wrote:

> Are you running in k-point parallel mode ??
>
> Clearly, method B is missing a   -p
>
> In addition, I think the opticpara_lapw script of wien2k_19 does not
> work properly with the required case.mommat2 files.
>
> Try the attached new version.
>
> Regards
>
> Am 03.03.2021 um 18:58 schrieb Dr. K. C. Bhamu:
> > Dear Prof. Oleg
> >
> > I am trying to run mstar code to calculate effective mass for a
> > tetragonal system with SOC.
> > I am using Wien2k_19.2 compiled with mkl+ifort on a cluster.
> >
> > To calculate the mstar, I am using a script given for Si(SOC).
> >
> > All steps went fine but optic code has crashed.
> > Below is the error report:
> >
> > A. Output when I run optic using a job file:
> > **  OPTIC crashed!
> > 0.141u 0.434s 0:05.06 11.2% 0+0k 3560+1384io 4pf+0w
> > error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
> > upoptic.def   failed
> >   Detected input arguments = 2
> >   Input mommat file = pbe.mommat2up
> >   Degeneracy tolerance dEtol = 1e-5 [Ha]
> >   Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
> >   The input file pbe.mommat2up does not exist. Exiting
> >
> > B. Output when I run opticon terminal:
> > [kcbhamu@elpidos pbe]$ x optic -so -up
> >   emin,emax,nbvalmax  -5.007.00
> > 
> > forrtl: severe (24): end-of-file during read, unit 10, file
> > /home/kcbhamu/work/mstar/hossan/automa/pbe/./pbe.vectorsoup
> > Image  PCRoutineLine
> Source
> > opticc 0046CD5B  Unknown   Unknown
> Unknown
> > opticc 0048A259  Unknown   Unknown
> Unknown
> > opticc 0042F60C  mom_mat_  200
> > sph-UP_tmp.f
> > opticc 0041F94B  MAIN__469
> opmain.f
> > opticc 004047A2  Unknown   Unknown
> Unknown
> > libc-2.17.so  > >   2AF1E6804555  __libc_start_main
> >   Unknown  Unknown
> > opticc 004046A9  

Re: [Wien] opticcpara crashed for mstar

[Peter Blaha]

Are you running in k-point parallel mode ??

Clearly, method B is missing a   -p

In addition, I think the opticpara_lapw script of wien2k_19 does not 
work properly with the required case.mommat2 files.


Try the attached new version.

Regards

Am 03.03.2021 um 18:58 schrieb Dr. K. C. Bhamu:

Dear Prof. Oleg

I am trying to run mstar code to calculate effective mass for a 
tetragonal system with SOC.

I am using Wien2k_19.2 compiled with mkl+ifort on a cluster.

To calculate the mstar, I am using a script given for Si(SOC).

All steps went fine but optic code has crashed.
Below is the error report:

A. Output when I run optic using a job file:
**  OPTIC crashed!
0.141u 0.434s 0:05.06 11.2% 0+0k 3560+1384io 4pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so 
upoptic.def   failed

  Detected input arguments = 2
  Input mommat file = pbe.mommat2up
  Degeneracy tolerance dEtol = 1e-5 [Ha]
  Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
  The input file pbe.mommat2up does not exist. Exiting

B. Output when I run opticon terminal:
[kcbhamu@elpidos pbe]$ x optic -so -up
  emin,emax,nbvalmax  -5.00        7.00  
    
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/kcbhamu/work/mstar/hossan/automa/pbe/./pbe.vectorsoup

Image              PC                Routine            Line        Source
opticc             0046CD5B  Unknown               Unknown  Unknown
opticc             0048A259  Unknown               Unknown  Unknown
opticc             0042F60C  mom_mat_                  200  
sph-UP_tmp.f

opticc             0041F94B  MAIN__                    469  opmain.f
opticc             004047A2  Unknown               Unknown  Unknown
libc-2.17.so >       2AF1E6804555  __libc_start_main
  Unknown  Unknown

opticc             004046A9  Unknown               Unknown  Unknown
0.000u 0.002s 0:00.00 0.0% 0+0k 408+64io 2pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticc upoptic.def   failed


Here is my case.inop file
9 1       number of k-points, first k-point
-5.0 7.0  Emin, Emax for matrix elements, NBvalMAX
2             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
3             Re zz
ON           ON/OFF   writes MME to unit 4

Choices:
1..Re 
2..Re 
3..Re 
4..Re 
5..Re 
6..Re 
7..Im 
8..Im 
9..Im 

Could you please advise me how I can get rid of this error?


Please let me know if I need to provide any additional information in 
support of my query.



Regards
Bhamu

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
#!/bin/tcsh -f
#
# Run optic in parallel mode
#
# $Author: M.Lee $
# 

touch .lock_
foreach i (.lock_*)
rm $i
end

onintr exit
set name= $0
set bin = $name:h   #default directory for WIEN-executables
if !(-d $bin) set bin = .
set name= $name:t

unalias rm
alias   testinput   'if (! -e \!:1 ||  -z \!:1) goto \!:2'
alias   testerror   'if (! -z \!:1.error) goto error'

set t   = time  
set cmplx
set log = :parallel
set defmach = `hostname`
set updn# spinpolarization switch
set dnup= 'dn'  # spinpolarization switch
set sc  # semicore-switch
set hf  # hybrid-switch
set so  # spinorbit-switch
set remote = ssh
set tmp_dir = /tmp
set init = init:
set res  = residue:
set taskset0
set taskset='no'  

set scratch =  

if ( $?SCRATCH && $SCRATCH != '') then
  set scratch=`echo $SCRATCH  | sed -e 's/\/$//'`/ # we are afraid
# different settings in different
# computing centers
#use global variable for scratch if set
endif



# In this section use 0 to turn of an option, 1 to turn it on, 
# respectively choose a value

set useremote   = 1 # using remote shell to launch processes
setenv DELAY 0.1  # delay launching of processes by n seconds
set debug   = 0 # set verbosity of debugging output

[Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg

I am trying to run mstar code to calculate effective mass for a tetragonal
system with SOC.
I am using Wien2k_19.2 compiled with mkl+ifort on a cluster.

To calculate the mstar, I am using a script given for Si(SOC).

All steps went fine but optic code has crashed.
Below is the error report:

A. Output when I run optic using a job file:
**  OPTIC crashed!
0.141u 0.434s 0:05.06 11.2% 0+0k 3560+1384io 4pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
upoptic.def   failed
 Detected input arguments = 2
 Input mommat file = pbe.mommat2up
 Degeneracy tolerance dEtol = 1e-5 [Ha]
 Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
 The input file pbe.mommat2up does not exist. Exiting

B. Output when I run opticon terminal:
[kcbhamu@elpidos pbe]$ x optic -so -up
 emin,emax,nbvalmax  -5.007.00
 
forrtl: severe (24): end-of-file during read, unit 10, file
/home/kcbhamu/work/mstar/hossan/automa/pbe/./pbe.vectorsoup
Image  PCRoutineLineSource
opticc 0046CD5B  Unknown   Unknown  Unknown
opticc 0048A259  Unknown   Unknown  Unknown
opticc 0042F60C  mom_mat_  200
sph-UP_tmp.f
opticc 0041F94B  MAIN__469  opmain.f
opticc 004047A2  Unknown   Unknown  Unknown
libc-2.17.so   2AF1E6804555
__libc_start_main Unknown  Unknown
opticc 004046A9  Unknown   Unknown  Unknown
0.000u 0.002s 0:00.00 0.0% 0+0k 408+64io 2pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticc upoptic.def   failed


Here is my case.inop file
9 1   number of k-points, first k-point
-5.0 7.0  Emin, Emax for matrix elements, NBvalMAX
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
ON   ON/OFF   writes MME to unit 4

Choices:
1..Re 
2..Re 
3..Re 
4..Re 
5..Re 
6..Re 
7..Im 
8..Im 
9..Im 

Could you please advise me how I can get rid of this error?


Please let me know if I need to provide any additional information in
support of my query.


Regards
Bhamu
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html