Re: [Wien] Fwd: YS-PBE0 with -so

[Dr. K. C. Bhamu]

Thanks Gavin for the update.
Yes the new version is WIEN2k_19.1 (Release 25/6/2019).
I have applied your patch. Will update the status of the calculations here.

Regards
Bhamu


On Sun, Aug 11, 2019 at 5:45 PM Gavin Abo  wrote:

> WIEN2k 19.1 has the fixes for the first two bugs [1,2].  It should not
> have the fix for the third bug [3].
>
> If you would like to use my hfpara_lapw.patch for resolving the third bug
> [3], make sure you are using the current package dated 25/6/2019 from the
> download area of the WIEN2k website (as there was an older 19.1 version
> when it was first released) then apply the patch:
>
> username@computername:~$ cd $WIENROOT
> username@computername:~/WIEN2k$ cat WIEN2k_VERSION
> WIEN2k_19.1 (Release 25/6/2019)
> username@computername:~/WIEN2k$ wget
> https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/hfpara_lapw.patch
> ...
> username@computername:~/WIEN2k$ patch -b hfpara_lapw hfpara_lapw.patch
> patching file hfpara_lapw
> On 8/11/2019 2:00 AM, Dr. K. C. Bhamu wrote:
>
> Dear Tran,
> I have loaded the Wien2k_19.1 version and I see all the bugs have been
> fixed.
> Will update here if I still encounter any issue.
>
> Bhamu
>
> On Sun, Aug 11, 2019 at 12:40 AM  wrote:
>
>> Hi,
>>
>> When the HF/hybrid calculation starts, a vector file (if present)
>> generated from a previous calculation will be used. If it was
>> generated with another k-mesh, then the HF/hybrid calculation will
>> crash. In such a case, the solution is to delete this vector file with
>> clean_lapw before run_lapw -hf ...
>>
>> Besides, you used 3x3x2 for both the normal k-mesh and the
>> reduced one. This is useless (see UG).
>>
>> Recently, several bugs related to HF+SO with redklist/newklist were fixed:
>>  [1]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
>>  [2]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
>>  [3]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html
>>
>> FT
>>
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> SEARCH the MAILING-LIST at:
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Re: [Wien] Fwd: YS-PBE0 with -so

[Gavin Abo]

WIEN2k 19.1 has the fixes for the first two bugs [1,2].  It should not 
have the fix for the third bug [3].


If you would like to use my hfpara_lapw.patch for resolving the third 
bug [3], make sure you are using the current package dated 25/6/2019 
from the download area of the WIEN2k website (as there was an older 19.1 
version when it was first released) then apply the patch:


username@computername:~$ cd $WIENROOT
username@computername:~/WIEN2k$ cat WIEN2k_VERSION
WIEN2k_19.1 (Release 25/6/2019)
username@computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/hfpara_lapw.patch

...
username@computername:~/WIEN2k$ patch -b hfpara_lapw hfpara_lapw.patch
patching file hfpara_lapw

On 8/11/2019 2:00 AM, Dr. K. C. Bhamu wrote:

Dear Tran,
I have loaded the Wien2k_19.1 version and I see all the bugs have been 
fixed.

Will update here if I still encounter any issue.

Bhamu

On Sun, Aug 11, 2019 at 12:40 AM > wrote:


Hi,

When the HF/hybrid calculation starts, a vector file (if present)
generated from a previous calculation will be used. If it was
generated with another k-mesh, then the HF/hybrid calculation will
crash. In such a case, the solution is to delete this vector file with
clean_lapw before run_lapw -hf ...

Besides, you used 3x3x2 for both the normal k-mesh and the
reduced one. This is useless (see UG).

Recently, several bugs related to HF+SO with redklist/newklist
were fixed:
 [1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
 [2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
 [3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html

FT

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SEARCH the MAILING-LIST at:  
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Re: [Wien] Fwd: YS-PBE0 with -so

[Dr. K. C. Bhamu]

Dear Tran,
I have loaded the Wien2k_19.1 version and I see all the bugs have been
fixed.
Will update here if I still encounter any issue.

Bhamu

On Sun, Aug 11, 2019 at 12:40 AM  wrote:

> Hi,
>
> When the HF/hybrid calculation starts, a vector file (if present)
> generated from a previous calculation will be used. If it was
> generated with another k-mesh, then the HF/hybrid calculation will
> crash. In such a case, the solution is to delete this vector file with
> clean_lapw before run_lapw -hf ...
>
> Besides, you used 3x3x2 for both the normal k-mesh and the
> reduced one. This is useless (see UG).
>
> Recently, several bugs related to HF+SO with redklist/newklist were fixed:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html
>
> FT
>
> On Friday 2019-08-09 08:20, Dr. K. C. Bhamu wrote:
>
> >Date: Fri, 9 Aug 2019 08:20:33
> >From: Dr. K. C. Bhamu 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: Re: [Wien] Fwd: YS-PBE0 with -so
> >
> >Dear Tran,
> >(Wien2k_18.1 with mkl and fftw3.4 on a cluster).
> >
> >I am getting error with hf(+so) scf.
> >
>
> >What I followed is:
> >
> >1. PBE+SO
> >2. save_lapw -d 
> >3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the
> original 7 7 5 mesh (detailed inputs are appended below).
> >Here I did not increase the default Gmax which is 6 while in my original
> calculation it is 8. Should I increase it?
> >4. run_lapw -redklist -hf -p -so
> >
> >I am getting Parallel HF error
> >cat *error:
> >error in hf
> >error in hf
> >error in hf
> >error in hf
> >error in hf
> >error in hf
> >**  Error in Parallel HF
> >**  testerror: Error in Parallel HF
> >
> >Inputs for init_hf_lapw
> >
> >Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
> >y
> >This script runs 'x kgen' twice and generates equivalent meshes in the
> IBZ and FBZ.
> >How many k-points in the full BZ?
> >If you type 0 you can give 3 integers for nx,ny,nz
> >0
> >How many in x?
> >3
> >How many in y?
> >3
> >How many in z?
> >2
> >  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> > length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
> 0.000   0.000
> >  Specify 3 mesh-divisions (n1,n2,n3):
> >  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> >   6  k-points generated, ndiv=   3   3
> 2
> >KGEN ENDS
> >0.007u 0.030s 0:00.04 75.0% 0+0k 0+240io 0pf+0w
> >   1  symmetry operations without inversion
> >  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> > length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
> 0.000   0.000
> >  Specify 3 mesh-divisions (n1,n2,n3):
> >  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> >  18  k-points generated, ndiv=   3   3
> 2
> >KGEN ENDS
> >0.006u 0.026s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
> >Give nx,ny,nz for the reduced mesh
> >nx=?
> >3
> >ny=?
> >3
> >nz=?
> >2
> >  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> > length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
> 0.000   0.000
> >  Specify 3 mesh-divisions (n1,n2,n3):
> >  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> >   6  k-points generated, ndiv=   3   3
> 2
> >KGEN ENDS
> >0.004u 0.029s 0:00.03 66.6% 0+0k 0+40io 0pf+0w
> >   1  symmetry operations without inversion
> >  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> > length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
> 0.000   0.000
> >  Specify 3 mesh-divisions (n1,n2,n3):
> >  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> >  18  k-points generated, ndiv=   3   3
> 2
> >KGEN ENDS
> >0.005u 0.024s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
> >Now you can use run(sp)_lapw -hf -redklist ...
> >pbe.in0_grr and pbe.inhf and hf-kmesh prepared
> >Now do the hybrid calculation:   run_lapw -hf -redklist ...
> >
> >regards
> >Bhamu
> >
> >
> >On Thu, Aug 8, 2019, 13:40  wrote:
&g

Re: [Wien] Fwd: YS-PBE0 with -so

[tran]

Hi,

When the HF/hybrid calculation starts, a vector file (if present)
generated from a previous calculation will be used. If it was
generated with another k-mesh, then the HF/hybrid calculation will
crash. In such a case, the solution is to delete this vector file with
clean_lapw before run_lapw -hf ...

Besides, you used 3x3x2 for both the normal k-mesh and the
reduced one. This is useless (see UG).

Recently, several bugs related to HF+SO with redklist/newklist were fixed:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html

FT

On Friday 2019-08-09 08:20, Dr. K. C. Bhamu wrote:


Date: Fri, 9 Aug 2019 08:20:33
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Fwd: YS-PBE0 with -so

Dear Tran,
(Wien2k_18.1 with mkl and fftw3.4 on a cluster).

I am getting error with hf(+so) scf.




What I followed is:

1. PBE+SO
2. save_lapw -d 
3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the original 7 
7 5 mesh (detailed inputs are appended below).
Here I did not increase the default Gmax which is 6 while in my original 
calculation it is 8. Should I increase it?
4. run_lapw -redklist -hf -p -so

I am getting Parallel HF error
cat *error:
error in hf
error in hf
error in hf
error in hf
error in hf
error in hf
**  Error in Parallel HF
**  testerror: Error in Parallel HF

Inputs for init_hf_lapw

Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
y
This script runs 'x kgen' twice and generates equivalent meshes in the IBZ and 
FBZ.
How many k-points in the full BZ?
If you type 0 you can give 3 integers for nx,ny,nz
0
How many in x?
3
How many in y?
3
How many in z?
2
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           6  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.007u 0.030s 0:00.04 75.0% 0+0k 0+240io 0pf+0w
           1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
          18  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.006u 0.026s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Give nx,ny,nz for the reduced mesh
nx=?
3
ny=?
3
nz=?
2
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           6  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.004u 0.029s 0:00.03 66.6% 0+0k 0+40io 0pf+0w
           1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
          18  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.005u 0.024s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Now you can use run(sp)_lapw -hf -redklist ...
pbe.in0_grr and pbe.inhf and hf-kmesh prepared
Now do the hybrid calculation:   run_lapw -hf -redklist ... 

regards
Bhamu


On Thu, Aug 8, 2019, 13:40  wrote:
 Hi,

 A few comments:

 Using the "-redklist" option is for sure a very efficient
 way to reduce the computational cost.

 For post-SCF properties (optics, DOS, thermoelectric) which require
 more k-points than for the normal SCF calculation, the option "-newklist"
 is also extremely useful: after the normal SCF calculation
 (and save_lapw), do just one iteration ("-newklist -i 1") with more
 k-points, and then calculate the property.

 "-redklist" and "-newklist" can be used simultaneously.

 "-redklist" can be used for the normal SCF and/or for the
 one-iteration step with more k-points.

 As usual, the number of k-points is a parameter that needs to
 be tested.

 Your steps for DOS, band structure and optics look ok.

 F. Tran

 On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:

 >Date: Tue, 6 Aug 2019 20:27:10
 >From: Dr. K. C. Bhamu 
 >Reply-To: A Mailing list for WIEN2k users 

 >To: A Mailing list for WIEN2k users 
 >Subject: [Wien] Fwd: YS-PBE0 with -so
 >
 >

Re: [Wien] Fwd: YS-PBE0 with -so

[Dr. K. C. Bhamu]

Dear Tran,
(Wien2k_18.1 with mkl and fftw3.4 on a cluster).

I am getting error with hf(+so) scf.

What I followed is:

1. PBE+SO
2. save_lapw -d 
3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the
original 7 7 5 mesh (detailed inputs are appended below).
Here I did not increase the default Gmax which is 6 while in my original
calculation it is 8. Should I increase it?
4. run_lapw -redklist -hf -p -so

I am getting Parallel HF error
cat *error:
error in hf
error in hf
error in hf
error in hf
error in hf
error in hf
**  Error in Parallel HF
**  testerror: Error in Parallel HF

Inputs for init_hf_lapw

Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
y
This script runs 'x kgen' twice and generates equivalent meshes in the IBZ
and FBZ.
How many k-points in the full BZ?
If you type 0 you can give 3 integers for nx,ny,nz
0
How many in x?
3
How many in y?
3
How many in z?
2
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
   6  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.007u 0.030s 0:00.04 75.0% 0+0k 0+240io 0pf+0w
   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
  18  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.006u 0.026s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Give nx,ny,nz for the reduced mesh
nx=?
3
ny=?
3
nz=?
2
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
   6  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.004u 0.029s 0:00.03 66.6% 0+0k 0+40io 0pf+0w
   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000
0.000   0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
  18  k-points generated, ndiv=   3   3   2
KGEN ENDS
0.005u 0.024s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Now you can use run(sp)_lapw -hf -redklist ...
pbe.in0_grr and pbe.inhf and hf-kmesh prepared
Now do the hybrid calculation:   run_lapw -hf -redklist ...

regards
Bhamu


On Thu, Aug 8, 2019, 13:40  wrote:

> Hi,
>
> A few comments:
>
> Using the "-redklist" option is for sure a very efficient
> way to reduce the computational cost.
>
> For post-SCF properties (optics, DOS, thermoelectric) which require
> more k-points than for the normal SCF calculation, the option "-newklist"
> is also extremely useful: after the normal SCF calculation
> (and save_lapw), do just one iteration ("-newklist -i 1") with more
> k-points, and then calculate the property.
>
> "-redklist" and "-newklist" can be used simultaneously.
>
> "-redklist" can be used for the normal SCF and/or for the
> one-iteration step with more k-points.
>
> As usual, the number of k-points is a parameter that needs to
> be tested.
>
> Your steps for DOS, band structure and optics look ok.
>
> F. Tran
>
> On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:
>
> >Date: Tue, 6 Aug 2019 20:27:10
> >From: Dr. K. C. Bhamu 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: [Wien] Fwd: YS-PBE0 with -so
> >
> >Dear Tran
> >I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with
> Wien2k_18.1.
> >I have few  queries.
> >A.
> >1. My original scf(-so) has done with 7 7 5 shifted mesh. To reduce the
> computational cost I am using 3 3 2 mesh for YS-PBE0 (see appendix below
> how I did it).
> >Can we do this and if so then should we call it redklist?
> >
> >2.
> >Again with a limited HPC facilities, how safer would be for the doss,
> band, optic calculations if we go with the 3 3 2 mesh?
> >Also I want to use the same scf calculations for thermoelectric
> calculations without additional scf.
> >
> >3. Could you please correct me if I am doing any mistake in the below
> steps?
> >
> >I am curious to know in particular: in normal dft+so calculations we do a
> additional step as "lapwso" in between lapw1 and lapw2 -so.
> >Is it okay here if we avoid both the steps i.e. lapw1 -so and lapwso for
> YS-PBE0+SO?
> >
> >Steps:
> >x_lapw lapw2 -qtl -hf -so -p
> >x_lapw tetra -hf -so
> >
> >run_bandplothf_lapw -p -qtl -redklist
> >x_lapw spaghetti -hf -p 

Re: [Wien] Fwd: YS-PBE0 with -so

[tran]

Hi,

A few comments:

Using the "-redklist" option is for sure a very efficient
way to reduce the computational cost.

For post-SCF properties (optics, DOS, thermoelectric) which require
more k-points than for the normal SCF calculation, the option "-newklist"
is also extremely useful: after the normal SCF calculation
(and save_lapw), do just one iteration ("-newklist -i 1") with more
k-points, and then calculate the property.

"-redklist" and "-newklist" can be used simultaneously.

"-redklist" can be used for the normal SCF and/or for the
one-iteration step with more k-points.

As usual, the number of k-points is a parameter that needs to
be tested.

Your steps for DOS, band structure and optics look ok.

F. Tran

On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:


Date: Tue, 6 Aug 2019 20:27:10
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Fwd: YS-PBE0 with -so

Dear Tran
I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with 
Wien2k_18.1.
I have few  queries.
A.
1. My original scf(-so) has done with 7 7 5 shifted mesh. To reduce the 
computational cost I am using 3 3 2 mesh for YS-PBE0 (see appendix below how I 
did it).
Can we do this and if so then should we call it redklist?

2.
Again with a limited HPC facilities, how safer would be for the doss, band, 
optic calculations if we go with the 3 3 2 mesh?
Also I want to use the same scf calculations for thermoelectric calculations 
without additional scf.

3. Could you please correct me if I am doing any mistake in the below steps?

I am curious to know in particular: in normal dft+so calculations we do a additional step 
as "lapwso" in between lapw1 and lapw2 -so.
Is it okay here if we avoid both the steps i.e. lapw1 -so and lapwso for 
YS-PBE0+SO?

Steps:
x_lapw lapw2 -qtl -hf -so -p
x_lapw tetra -hf -so

run_bandplothf_lapw -p -qtl -redklist
x_lapw spaghetti -hf -p -so

x_lapw optic -hf -p -so
x_lapw joint -hf -p -so
x_lapw kram -p -so

Appendix:

$run_kgenhf_lapw

If you type 0 you can give 3 integers for nx,ny,nz
0
How many in x?
3
How many in y?
3
How many in z?
2
Do you want to shift? (0=no, 1=shift)
0
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           6  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.007u 0.038s 0:00.05 60.0% 0+0k 0+240io 0pf+0w
           1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
          18  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.001u 0.036s 0:00.04 75.0% 0+0k 0+56io 0pf+0w


regards
Bhamu



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