Re: [Wien] GLLB-SC potential

2018-12-09 Thread shaymlal dayananda 
Dear Dr. Tran and Dr. G.Abo
Thank you for your reply. 
I noticed in :log that it has already completed with  "Sat Dec  8 19:20:32 EST 
2018> (x) lapw2 -all .5671450153 .5672550153"

Thank you

Shyam 

On Sunday, December 9, 2018 9:45 AM, Gavin Abo  wrote:
 

  FYI, that error is probably because X and Y have not been replaced by numbers 
like: x lapw2 -all 0.691 0.692 For the X and Y values used in your case, you 
might try checking the :log file after running "run_deltagllb_lapw". You will 
probably see something different from but similar to: > (run_lapw) options: 
-deltaglib -i 1 -NI ... (x) lapw2 -all .6936650084 .6937750084
  ...
  
   But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it 
crashed.   
 
   [ADC@login2 MgO]$ x lapw2 -all X Y
 forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
 Image  PC    Routine    Line    Source
 lapw2  004888FE  Unknown   Unknown  Unknown
 lapw2  004B1648  Unknown   Unknown  Unknown
 lapw2  00456579  MAIN__    330  
lapw2_tmp_.F
 lapw2  004046AE  Unknown   Unknown  Unknown
 libc.so.6  2AAD499612E0  Unknown   Unknown  Unknown
 lapw2  004045AA  Unknown   Unknown  Unknown
 0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w
 error: command   /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def   
failed

 
 
 ___
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


   ___
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

Re: [Wien] GLLB-SC potential

2018-12-09 Thread tran 

The script run_deltagllb_lapw calculates delta_x, but not the DOS.
For the DOS, do the usual steps (after run_deltagllb_lapw):
x lapw2 -qtl
x tetra

Yes, you have to shift up the conduction band by delta_x manually,
but you have to do it to the DOS obtained with GLLB and not PBE.

On Sunday 2018-12-09 13:56, shaymlal dayananda wrote:


Date: Sun, 9 Dec 2018 13:56:54
From: shaymlal dayananda 
Reply-To: A Mailing list for WIEN2k users 
To: A. Mailing List for WIEN2k Users 
Subject: Re: [Wien] GLLB-SC potential



Dear Dr. Tran

I have a follow up question about the script you have provided for DOS.

I am not clear how to use it. I usually do DOS as a batch job submission to the 
queue in our computer system. ( all the steps submit
through a script) So after gllb, what I should do for DOS with gllb values 
included?

Can I do this manually by shifting the conduction band minimum obtained from 
PBE calculation by a value of delta_x ?


Thank you

Shyam


On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda 
 wrote:


Dear Dr. Tran


Thank you very much. I got it.





On Saturday, December 8, 2018 6:39 PM, shaymlal dayananda 
 wrote:


Dear Dr. Tran

Thank you very much  for your instructions!

I tried with MgO case. With it I could get delta_x following the steps below. 
But still I couldn't get correct all the steps in
userguide. Please have a look below and let me know whether I am doing correct 
or what is wrong.

1. run_lapw -i 50 -ec 0.0001"
2. save_lapw PBE
3 changed the MgO.in0  >>>>  as you said, the top line changed to   
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

4. cp $WIENROOT/SRC-templates/template.in_vresp   MgO.inm_vresp
5. run_lapw -gllb -i 150
6. save_lapw GLLB
7 run_deltagllb_lapw

This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X 
Y" and it crashed.


[ADC@login2 MgO]$  run_deltagllb_lapw
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
 MIXER END
ec cc and fc_conv 0 1 1


   energy in SCF NOT CONVERGED

 LAPW2 END
0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w
 LAPW0 END
1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w
[ADC@login2 MgO]$ x lapw2 -all X Y
forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
Image  PC    Routine    Line    Source
lapw2  004888FE  Unknown   Unknown  Unknown
lapw2  004B1648  Unknown   Unknown  Unknown
lapw2  00456579  MAIN__    330  lapw2_tmp_.F
lapw2  004046AE  Unknown   Unknown  Unknown
libc.so.6  2AAD499612E0  Unknown   Unknown  Unknown
lapw2  004045AA  Unknown   Unknown  Unknown
0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w
error: command   /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def   
failed



I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the 
"rundeltagllb_lapw". Please clear this.


Also please let me know whether it is okay to do this delta_x correction 
including -so and -orb options included.?

Thank you

Shayam


On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" 
 wrote:


Hi,

For me your TiC example works (mixer does not crash).
Maybe try again in a new directory. Beside
this, you should correct a few things in your steps:

1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic.
2) For the GLLB-SC calculation, the first line of case.in0 should be
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
3) use also -ec 0.0001 when running the GLLB-SC calculation
4) For metals (like TiC) run_deltagllb_lapw is useless because the
discontinuity is zero.

F. Tran

On Friday 2018-12-07 22:14, shaymlal dayananda wrote:


Date: Fri, 7 Dec 2018 22:14:39
From: shaymlal dayananda 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] GLLB-SC potential

Dear Dr. Tran or any developer/user

I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA 
calculations only. I followed the user guide (18.2

version) "4.5.11 GLLB-SC method"

section. I followed the following steps with TiC structure.

1. After creating the structure, I initialized the structure and did "runsp_lapw -i 
100 -ec 0.0001"
2. save_lapw PBE
3 changed the TiC.in0  >>>>  added VX_GLLBSC and VC_PBE for EX and EC switches
4. cp $WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp
5. runsp_lapw -gllb -i 150



But this creates an error as opied below:

TiC-GLLB]$ run_deltagllb_lapw -sp
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
 CORE  END
 CORE  END
 MIXER END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PC    Routine   

Re: [Wien] GLLB-SC potential

2018-12-09 Thread shaymlal dayananda 


Dear Dr. Tran
I have a follow up question about the script you have provided for DOS. 

I am not clear how to use it. I usually do DOS as a batch job submission to the 
queue in our computer system. ( all the steps submit through a script) So after 
gllb, what I should do for DOS with gllb values included? 

Can I do this manually by shifting the conduction band minimum obtained from 
PBE calculation by a value of delta_x ?

Thank you
Shyam 

On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda 
 wrote:
 

 Dear Dr. Tran 


Thank you very much. I got it.


 

On Saturday, December 8, 2018 6:39 PM, shaymlal dayananda 
 wrote:
 

 Dear Dr. Tran
Thank you very much  for your instructions!
I tried with MgO case. With it I could get delta_x following the steps below. 
But still I couldn't get correct all the steps in userguide. Please have a look 
below and let me know whether I am doing correct or what is wrong.

1. run_lapw -i 50 -ec 0.0001"2. save_lapw PBE3 changed the MgO.in0  >>>>  as 
you said, the top line changed to    
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
4. cp $WIENROOT/SRC-templates/template.in_vresp   MgO.inm_vresp5. run_lapw 
-gllb -i 150 
6. save_lapw GLLB7 run_deltagllb_lapw
This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 
-all X Y" and it crashed.

[ADC@login2 MgO]$  run_deltagllb_lapw
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
 MIXER END
ec cc and fc_conv 0 1 1

>   energy in SCF NOT CONVERGED
 LAPW2 END
0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w
 LAPW0 END
1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w
[ADC@login2 MgO]$ x lapw2 -all X Y
forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
Image  PC    Routine    Line    Source
lapw2  004888FE  Unknown   Unknown  Unknown
lapw2  004B1648  Unknown   Unknown  Unknown
lapw2  00456579  MAIN__    330  lapw2_tmp_.F
lapw2  004046AE  Unknown   Unknown  Unknown
libc.so.6  2AAD499612E0  Unknown   Unknown  Unknown
lapw2  004045AA  Unknown   Unknown  Unknown
0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w
error: command   /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def   
failed



I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the 
"rundeltagllb_lapw". Please clear this.

Also please let me know whether it is okay to do this delta_x correction 
including -so and -orb options included.?
Thank you
Shayam
 

On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" 
 wrote:
 

 Hi,

For me your TiC example works (mixer does not crash).
Maybe try again in a new directory. Beside
this, you should correct a few things in your steps:

1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic.
2) For the GLLB-SC calculation, the first line of case.in0 should be
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
3) use also -ec 0.0001 when running the GLLB-SC calculation
4) For metals (like TiC) run_deltagllb_lapw is useless because the
discontinuity is zero.

F. Tran

On Friday 2018-12-07 22:14, shaymlal dayananda wrote:

>Date: Fri, 7 Dec 2018 22:14:39
>From: shaymlal dayananda 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>Subject: Re: [Wien] GLLB-SC potential
>
>Dear Dr. Tran or any developer/user
>
>I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA 
>calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC 
>method"
>section. I followed the following steps with TiC structure.
>
>1. After creating the structure, I initialized the structure and did 
>"runsp_lapw -i 100 -ec 0.0001"
>2. save_lapw PBE
>3 changed the TiC.in0  >>>>  added VX_GLLBSC and VC_PBE for EX and EC switches
>4. cp $WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp
>5. runsp_lapw -gllb -i 150
>
>
>
>But this creates an error as opied below:
>
>TiC-GLLB]$ run_deltagllb_lapw -sp
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW2 END
> LAPW2 END
> CORE  END
> CORE  END
> MIXER END
>forrtl: severe (174): SIGSEGV, segmentation fault occurred
>Image  PC    Routine    Line    Source
>mixer  0050CD7D  Unknown   Unknown  Unknown
>mixer  0050AC17  Unknown   Unknown  Unknown
>mixer  004C56B4  Unknown   Unknown  Unknown
>mixer  004C54C6  Unknown   Unknown  Unknown
>mixe

Re: [Wien] GLLB-SC potential

2018-12-09 Thread tran 

"x lapw2 -all X Y" and "x lapw0" are done by run_deltagllb_lapw.
When run_deltagllb_lapw is finished, the only thing to do is to read
the value of :DELTAXC in case.scf0 (which is in Ry) and add it to the
band gap (:GAP) from case.scf.

Use also "-ec ..." and/or "-cc ..." for the GLLB calculation.

"-so" can be used with "-gllb", but not "-orb".


On Sunday 2018-12-09 01:39, shaymlal dayananda wrote:


Date: Sun, 9 Dec 2018 01:39:43
From: shaymlal dayananda 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] GLLB-SC potential

Dear Dr. Tran

Thank you very much  for your instructions!

I tried with MgO case. With it I could get delta_x following the steps below. 
But still I couldn't get correct all the steps in userguide. Please have a look
below and let me know whether I am doing correct or what is wrong.

1. run_lapw -i 50 -ec 0.0001"
2. save_lapw PBE
3 changed the MgO.in0  >>>>  as you said, the top line changed to   
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

4. cp $WIENROOT/SRC-templates/template.in_vresp   MgO.inm_vresp
5. run_lapw -gllb -i 150
6. save_lapw GLLB
7 run_deltagllb_lapw

This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X 
Y" and it crashed.


[ADC@login2 MgO]$  run_deltagllb_lapw
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
 MIXER END
ec cc and fc_conv 0 1 1


   energy in SCF NOT CONVERGED

 LAPW2 END
0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w
 LAPW0 END
1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w
[ADC@login2 MgO]$ x lapw2 -all X Y
forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
Image  PC    Routine    Line    Source
lapw2  004888FE  Unknown   Unknown  Unknown
lapw2  004B1648  Unknown   Unknown  Unknown
lapw2  00456579  MAIN__    330  lapw2_tmp_.F
lapw2  004046AE  Unknown   Unknown  Unknown
libc.so.6  2AAD499612E0  Unknown   Unknown  Unknown
lapw2  004045AA  Unknown   Unknown  Unknown
0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w
error: command   /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def   
failed



I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the 
"rundeltagllb_lapw". Please clear this.


Also please let me know whether it is okay to do this delta_x correction 
including -so and -orb options included.?

Thank you

Shayam


On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" 
 wrote:


Hi,

For me your TiC example works (mixer does not crash).
Maybe try again in a new directory. Beside
this, you should correct a few things in your steps:

1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic.
2) For the GLLB-SC calculation, the first line of case.in0 should be
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
3) use also -ec 0.0001 when running the GLLB-SC calculation
4) For metals (like TiC) run_deltagllb_lapw is useless because the
discontinuity is zero.

F. Tran

On Friday 2018-12-07 22:14, shaymlal dayananda wrote:


Date: Fri, 7 Dec 2018 22:14:39
From: shaymlal dayananda 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] GLLB-SC potential

Dear Dr. Tran or any developer/user

I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA 
calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC

method"

section. I followed the following steps with TiC structure.

1. After creating the structure, I initialized the structure and did "runsp_lapw -i 
100 -ec 0.0001"
2. save_lapw PBE
3 changed the TiC.in0  >>>>  added VX_GLLBSC and VC_PBE for EX and EC switches
4. cp $WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp
5. runsp_lapw -gllb -i 150



But this creates an error as opied below:

TiC-GLLB]$ run_deltagllb_lapw -sp
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
 CORE  END
 CORE  END
 MIXER END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PC    Routine    Line    Source
mixer  0050CD7D  Unknown   Unknown  Unknown
mixer  0050AC17  Unknown   Unknown  Unknown
mixer  004C56B4  Unknown   Unknown  Unknown
mixer  004C54C6  Unknown   Unknown  Unknown
mixer  0046D906  Unknown   Unknown  Unknown
mixer  00474EF0  Unknown   Unknown  Unknown
Unknown

Re: [Wien] GLLB-SC potential

2018-12-08 Thread shaymlal dayananda 
Dear Dr. Tran
Thank you very much  for your instructions!
I tried with MgO case. With it I could get delta_x following the steps below. 
But still I couldn't get correct all the steps in userguide. Please have a look 
below and let me know whether I am doing correct or what is wrong.

1. run_lapw -i 50 -ec 0.0001"2. save_lapw PBE3 changed the MgO.in0  >>>>  as 
you said, the top line changed to    
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
4. cp $WIENROOT/SRC-templates/template.in_vresp   MgO.inm_vresp5. run_lapw 
-gllb -i 150 
6. save_lapw GLLB7 run_deltagllb_lapw
This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 
-all X Y" and it crashed.

[ADC@login2 MgO]$  run_deltagllb_lapw
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
 MIXER END
ec cc and fc_conv 0 1 1

>   energy in SCF NOT CONVERGED
 LAPW2 END
0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w
 LAPW0 END
1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w
[ADC@login2 MgO]$ x lapw2 -all X Y
forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
Image  PC    Routine    Line    Source
lapw2  004888FE  Unknown   Unknown  Unknown
lapw2  004B1648  Unknown   Unknown  Unknown
lapw2  00456579  MAIN__    330  lapw2_tmp_.F
lapw2  004046AE  Unknown   Unknown  Unknown
libc.so.6  2AAD499612E0  Unknown   Unknown  Unknown
lapw2  004045AA  Unknown   Unknown  Unknown
0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w
error: command   /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def   
failed



I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the 
"rundeltagllb_lapw". Please clear this.

Also please let me know whether it is okay to do this delta_x correction 
including -so and -orb options included.?
Thank you
Shayam
 

On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" 
 wrote:
 

 Hi,

For me your TiC example works (mixer does not crash).
Maybe try again in a new directory. Beside
this, you should correct a few things in your steps:

1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic.
2) For the GLLB-SC calculation, the first line of case.in0 should be
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
3) use also -ec 0.0001 when running the GLLB-SC calculation
4) For metals (like TiC) run_deltagllb_lapw is useless because the
discontinuity is zero.

F. Tran

On Friday 2018-12-07 22:14, shaymlal dayananda wrote:

>Date: Fri, 7 Dec 2018 22:14:39
>From: shaymlal dayananda 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>Subject: Re: [Wien] GLLB-SC potential
>
>Dear Dr. Tran or any developer/user
>
>I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA 
>calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC 
>method"
>section. I followed the following steps with TiC structure.
>
>1. After creating the structure, I initialized the structure and did 
>"runsp_lapw -i 100 -ec 0.0001"
>2. save_lapw PBE
>3 changed the TiC.in0  >>>>  added VX_GLLBSC and VC_PBE for EX and EC switches
>4. cp $WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp
>5. runsp_lapw -gllb -i 150
>
>
>
>But this creates an error as opied below:
>
>TiC-GLLB]$ run_deltagllb_lapw -sp
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW2 END
> LAPW2 END
> CORE  END
> CORE  END
> MIXER END
>forrtl: severe (174): SIGSEGV, segmentation fault occurred
>Image  PC    Routine    Line    Source
>mixer  0050CD7D  Unknown   Unknown  Unknown
>mixer  0050AC17  Unknown   Unknown  Unknown
>mixer  004C56B4  Unknown   Unknown  Unknown
>mixer  004C54C6  Unknown   Unknown  Unknown
>mixer  0046D906  Unknown   Unknown  Unknown
>mixer  00474EF0  Unknown   Unknown  Unknown
>Unknown    2B017319EE90  Unknown   Unknown  Unknown
>mixer  00427A23  setn_   1  setn.f
>mixer  00415CDE  MAIN__   1287  mixer.F
>mixer  0040316E  Unknown   Unknown  Unknown
>libc.so.6  2B0177CC82E0  Unknown   Unknown  Unknown
>mixer  0040306A  Unknown   Unknown  Unknown
>
>>   stop error
>

Re: [Wien] GLLB-SC potential

2018-12-07 Thread tran 

Hi,

For me your TiC example works (mixer does not crash).
Maybe try again in a new directory. Beside
this, you should correct a few things in your steps:

1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic.
2) For the GLLB-SC calculation, the first line of case.in0 should be
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
3) use also -ec 0.0001 when running the GLLB-SC calculation
4) For metals (like TiC) run_deltagllb_lapw is useless because the
discontinuity is zero.

F. Tran

On Friday 2018-12-07 22:14, shaymlal dayananda wrote:


Date: Fri, 7 Dec 2018 22:14:39
From: shaymlal dayananda 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] GLLB-SC potential

Dear Dr. Tran or any developer/user

I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations 
only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method"
section. I followed the following steps with TiC structure.

1. After creating the structure, I initialized the structure and did "runsp_lapw -i 
100 -ec 0.0001"
2. save_lapw PBE
3 changed the TiC.in0  >>>>  added VX_GLLBSC and VC_PBE for EX and EC switches
4. cp $WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp
5. runsp_lapw -gllb -i 150



But this creates an error as opied below:

TiC-GLLB]$ run_deltagllb_lapw -sp
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
 CORE  END
 CORE  END
 MIXER END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PC    Routine    Line    Source
mixer  0050CD7D  Unknown   Unknown  Unknown
mixer  0050AC17  Unknown   Unknown  Unknown
mixer  004C56B4  Unknown   Unknown  Unknown
mixer  004C54C6  Unknown   Unknown  Unknown
mixer  0046D906  Unknown   Unknown  Unknown
mixer  00474EF0  Unknown   Unknown  Unknown
Unknown    2B017319EE90  Unknown   Unknown  Unknown
mixer  00427A23  setn_   1  setn.f
mixer  00415CDE  MAIN__   1287  mixer.F
mixer  0040316E  Unknown   Unknown  Unknown
libc.so.6  2B0177CC82E0  Unknown   Unknown  Unknown
mixer  0040306A  Unknown   Unknown  Unknown


   stop error

ERROR status



I couldn't figure out how to solve this. I couldn't find any online resource 
for this and please let me know why this happens and how to solve it.

I have wien2k 18.2 installed.

Thank you




On Sunday, November 25, 2018 11:12 AM, "t...@theochem.tuwien.ac.at" 
 wrote:


Dear WIEN2k users,

For those who are interested in the GLLB-SC potential for
the calculation of the band gap, I attached a modified
version of the script run_deltagllb_lapw (used for the
calculation of the discontinuity). It is necessary to use
this new version of the script if the band structure or DOS
is calculated just after run_deltagllb_lapw was executed,
otherwise the results (for the BS or DOS) will be wrong.

For more details about the GLLB-SC potential, see the
user's guide or our recent paper:
https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802

F. Tran
___
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



___
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

Re: [Wien] GLLB-SC potential

2018-12-07 Thread shaymlal dayananda 
Dear Dr. Tran or any developer/user
I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA 
calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC 
method" section. I followed the following steps with TiC structure.
1. After creating the structure, I initialized the structure and did 
"runsp_lapw -i 100 -ec 0.0001"2. save_lapw PBE3 changed the TiC.in0    
added VX_GLLBSC and VC_PBE for EX and EC switches4. cp 
$WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp5. runsp_lapw -gllb -i 
150 



But this creates an error as opied below:
TiC-GLLB]$ run_deltagllb_lapw -sp
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
 CORE  END
 CORE  END
 MIXER END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PC    Routine    Line    Source
mixer  0050CD7D  Unknown   Unknown  Unknown
mixer  0050AC17  Unknown   Unknown  Unknown
mixer  004C56B4  Unknown   Unknown  Unknown
mixer  004C54C6  Unknown   Unknown  Unknown
mixer  0046D906  Unknown   Unknown  Unknown
mixer  00474EF0  Unknown   Unknown  Unknown
Unknown    2B017319EE90  Unknown   Unknown  Unknown
mixer  00427A23  setn_   1  setn.f
mixer  00415CDE  MAIN__   1287  mixer.F
mixer  0040316E  Unknown   Unknown  Unknown
libc.so.6  2B0177CC82E0  Unknown   Unknown  Unknown
mixer  0040306A  Unknown   Unknown  Unknown

>   stop error
ERROR status



I couldn't figure out how to solve this. I couldn't find any online resource 
for this and please let me know why this happens and how to solve it.
I have wien2k 18.2 installed.
Thank you

 

On Sunday, November 25, 2018 11:12 AM, "t...@theochem.tuwien.ac.at" 
 wrote:
 

 Dear WIEN2k users,

For those who are interested in the GLLB-SC potential for
the calculation of the band gap, I attached a modified
version of the script run_deltagllb_lapw (used for the
calculation of the discontinuity). It is necessary to use
this new version of the script if the band structure or DOS
is calculated just after run_deltagllb_lapw was executed,
otherwise the results (for the BS or DOS) will be wrong.

For more details about the GLLB-SC potential, see the
user's guide or our recent paper:
https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802

F. Tran___
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


   ___
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

Re: [Wien] GLLB-SC potential

2018-12-02 Thread Gavin Abo 
Maybe it is a problem with your csh (or tcsh) version or the script when 
copied might have gotten corrupted.


You might try "dos2unix run_deltagllb_lapw" [1,2] on the script if you 
haven't already tried it to see if it helps or not.


You could also try the run_deltagllb_lapw.patch file at [3], but the 
patch must be ran on the original WIEN2k 18.2 file from WIEN2k_18.2.tar.


Worked fine for me with 64 bit Ubuntu 18.04.1 LTS and csh version 
20110502-3:


username@computername:~$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description: Ubuntu 18.04.1 LTS
Release:    18.04
Codename:    bionic
username@computername:~$ dpkg -l csh
Desired=Unknown/Install/Remove/Purge/Hold
| 
Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend

|/ Err?=(none)/Reinst-required (Status,Err: uppercase=bad)
||/ Name   Version Architecture Description
+++-==---=
ii csh    20110502-3 amd64    Shell with C-like syntax
username@computername:~$ cd $WIENROOT
username@computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/18.2/run_deltagllb_lapw.patch

...
2018-12-02 18:21:23 (69.9 MB/s) - ‘run_deltagllb_lapw.patch’ saved [570/570]

username@computername:~/WIEN2k$ patch -b run_deltagllb_lapw 
run_deltagllb_lapw.patch

patching file run_deltagllb_lapw
username@computername:~/WIEN2k$ cd ~/wiendata/test
Note: ~/wiendata/test above contains files after the "save_lapw" step in 
section 4.5.11 in WIEN2k 18.2 usersguide (page 58) [4].

username@computername:~/wiendata/test$ run_deltagllb_lapw
...
STOP  LAPW0 END
6.2u 0.0s 0:06.28 99.5% 0+0k 0+432io 0pf+0w

[1] 
https://wiki.metacentrum.cz/wiki/FAQ/Job_submission#I_have_a_problem_concerning_submission_of_a_script_for_PBS.2C_I_am_obtaining_an_error_message:_.22.5EM:_command_not_found.22._What_is_the_reason_of_this_problem_and_how_can_I_solve_it.3F.3F

[2] https://www.howtoinstall.co/en/ubuntu/xenial/dos2unix
[3] https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2
[4] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf


On 12/2/2018 2:45 PM, Wien2k User wrote:

Dear Professor;
I used this file but I got the following errors:
:command not found.
:command not found.
:command not found.
set: Variable name must contain alphanumeric characters.
I tried to see what the error was but I could not correct them

Le dim. 25 nov. 2018 à 18:12, > a écrit :


Dear WIEN2k users,

For those who are interested in the GLLB-SC potential for
the calculation of the band gap, I attached a modified
version of the script run_deltagllb_lapw (used for the
calculation of the discontinuity). It is necessary to use
this new version of the script if the band structure or DOS
is calculated just after run_deltagllb_lapw was executed,
otherwise the results (for the BS or DOS) will be wrong.

For more details about the GLLB-SC potential, see the
user's guide or our recent paper:

https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802

F. Tran___

___
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

Re: [Wien] GLLB-SC potential

2018-12-02 Thread Wien2k User 
Dear Professor;
I used this file but I got the following errors:
:command not found.
:command not found.
:command not found.
set: Variable name must contain alphanumeric characters.
I tried to see what the error was but I could not correct them

Le dim. 25 nov. 2018 à 18:12,  a écrit :

> Dear WIEN2k users,
>
> For those who are interested in the GLLB-SC potential for
> the calculation of the band gap, I attached a modified
> version of the script run_deltagllb_lapw (used for the
> calculation of the discontinuity). It is necessary to use
> this new version of the script if the band structure or DOS
> is calculated just after run_deltagllb_lapw was executed,
> otherwise the results (for the BS or DOS) will be wrong.
>
> For more details about the GLLB-SC potential, see the
> user's guide or our recent paper:
>
> https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802
>
> F. Tran___
> 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
>
___
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