Re: [Wien] DFTD3 stop error

2016-06-15 Thread Tristan de Boer

Ah, thanks! That fixed the issue.

On 2016-06-14 4:12 PM, t...@theochem.tuwien.ac.at wrote:

This is the problem:
the name of the directory (and poscar file) is BN-h which
contains "-", and dftd3 thinks that there is an option after this "-".
At the moment the solution is to rename your directory and
files (BN_h or BNh). I will see if there is a way to allow
directory name with "-".


On Wednesday 2016-06-15 00:04, Tristan de Boer wrote:


Date: Wed, 15 Jun 2016 00:04:57
From: Tristan de Boer <tristan.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] DFTD3 stop error

The output is the same as giving dftd3 no input:
[user@computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero
dftd3  [-options]
options:
-func 
-grad
-anal (pair analysis)
 file  with atom numbers
 is read for a fragement based
 analysis (one fragment per line,
 atom ranges (e.g. 1-14 17-20) are allowed)
-noprint
-pbc (periodic boundaries; reads VASP-format)
-abc (compute E(3))
-cnthr (neglect threshold in Bohr for CN, default=40)
-cutoff (neglect threshold in Bohr for E_disp,  default=95)
-old (DFT-D2)
-zero (DFT-D3 original zero-damping)
-bj   (DFT-D3 with Becke-Johnson finite-damping)
-tz (use special parameters for TZ-type calculations)
variable parameters can be read from /.dftd3par.local
 or
variable parameters read from ~/.dftd3par.
if -func is used, -zero or -bj or -old is required!"

I've checked that x struct2poscar runs OK, case.poscar exists, and
when entering this command I also made sure bash autocompleted the
BN-h.poscar filename, so dftd3 should be able to find the file.

On 2016-06-14 3:53 PM, t...@theochem.tuwien.ac.at wrote:

Not much for the moment. What is the output when

dftd3 case.poscar -pbc -func pbe -zero

is executed (without x) by replacing case.poscar by the one in your
directory?


On Tuesday 2016-06-14 23:27, Tristan de Boer wrote:


Date: Tue, 14 Jun 2016 23:27:14
From: Tristan de Boer <tristan.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] DFTD3 stop error

Hi,
I get:
$ which dftd3
~/wien2k14us-tmod/wien14us/bin/dftd3
$ x dftd3
0.001u 0.000s 0:00.00 0.0%0+0k 0+8io 0pf+0w

The dftd3 is one for which I've uncommented the three .EDISP lines.
'.EDSIP' does exist, but is an empty file in my case folder.
I hope that helps.

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Re: [Wien] DFTD3 stop error

2016-06-14 Thread tran

This is the problem:
the name of the directory (and poscar file) is BN-h which
contains "-", and dftd3 thinks that there is an option after this "-".
At the moment the solution is to rename your directory and
files (BN_h or BNh). I will see if there is a way to allow
directory name with "-".


On Wednesday 2016-06-15 00:04, Tristan de Boer wrote:


Date: Wed, 15 Jun 2016 00:04:57
From: Tristan de Boer <tristan.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] DFTD3 stop error

The output is the same as giving dftd3 no input:
[user@computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero
dftd3  [-options]
options:
-func 
-grad
-anal (pair analysis)
 file  with atom numbers
 is read for a fragement based
 analysis (one fragment per line,
 atom ranges (e.g. 1-14 17-20) are allowed)
-noprint
-pbc (periodic boundaries; reads VASP-format)
-abc (compute E(3))
-cnthr (neglect threshold in Bohr for CN, default=40)
-cutoff (neglect threshold in Bohr for E_disp,  default=95)
-old (DFT-D2)
-zero (DFT-D3 original zero-damping)
-bj   (DFT-D3 with Becke-Johnson finite-damping)
-tz (use special parameters for TZ-type calculations)
variable parameters can be read from /.dftd3par.local
 or
variable parameters read from ~/.dftd3par.
if -func is used, -zero or -bj or -old is required!"

I've checked that x struct2poscar runs OK, case.poscar exists, and when 
entering this command I also made sure bash autocompleted the BN-h.poscar 
filename, so dftd3 should be able to find the file.


On 2016-06-14 3:53 PM, t...@theochem.tuwien.ac.at wrote:

Not much for the moment. What is the output when

dftd3 case.poscar -pbc -func pbe -zero

is executed (without x) by replacing case.poscar by the one in your
directory?


On Tuesday 2016-06-14 23:27, Tristan de Boer wrote:


Date: Tue, 14 Jun 2016 23:27:14
From: Tristan de Boer <tristan.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] DFTD3 stop error

Hi,
I get:
$ which dftd3
~/wien2k14us-tmod/wien14us/bin/dftd3
$ x dftd3
0.001u 0.000s 0:00.00 0.0%0+0k 0+8io 0pf+0w

The dftd3 is one for which I've uncommented the three .EDISP lines.
'.EDSIP' does exist, but is an empty file in my case folder.
I hope that helps.

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Re: [Wien] DFTD3 stop error

2016-06-14 Thread Tristan de Boer

The output is the same as giving dftd3 no input:
[user@computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero
 dftd3  [-options]
 options:
 -func 
 -grad
 -anal (pair analysis)
  file  with atom numbers
  is read for a fragement based
  analysis (one fragment per line,
  atom ranges (e.g. 1-14 17-20) are allowed)
 -noprint
 -pbc (periodic boundaries; reads VASP-format)
 -abc (compute E(3))
 -cnthr (neglect threshold in Bohr for CN, default=40)
 -cutoff (neglect threshold in Bohr for E_disp,  default=95)
 -old (DFT-D2)
 -zero (DFT-D3 original zero-damping)
 -bj   (DFT-D3 with Becke-Johnson finite-damping)
 -tz (use special parameters for TZ-type calculations)
 variable parameters can be read from /.dftd3par.local
  or
 variable parameters read from ~/.dftd3par.
 if -func is used, -zero or -bj or -old is required!"

I've checked that x struct2poscar runs OK, case.poscar exists, and when 
entering this command I also made sure bash autocompleted the 
BN-h.poscar filename, so dftd3 should be able to find the file.


On 2016-06-14 3:53 PM, t...@theochem.tuwien.ac.at wrote:

Not much for the moment. What is the output when

dftd3 case.poscar -pbc -func pbe -zero

is executed (without x) by replacing case.poscar by the one in your
directory?


On Tuesday 2016-06-14 23:27, Tristan de Boer wrote:


Date: Tue, 14 Jun 2016 23:27:14
From: Tristan de Boer <tristan.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] DFTD3 stop error

Hi,
I get:
$ which dftd3
~/wien2k14us-tmod/wien14us/bin/dftd3
$ x dftd3
0.001u 0.000s 0:00.00 0.0%0+0k 0+8io 0pf+0w

The dftd3 is one for which I've uncommented the three .EDISP lines.
'.EDSIP' does exist, but is an empty file in my case folder.
I hope that helps.

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Re: [Wien] DFTD3 stop error

2016-06-14 Thread tran

Not much for the moment. What is the output when

dftd3 case.poscar -pbc -func pbe -zero

is executed (without x) by replacing case.poscar by the one in your
directory?


On Tuesday 2016-06-14 23:27, Tristan de Boer wrote:


Date: Tue, 14 Jun 2016 23:27:14
From: Tristan de Boer <tristan.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] DFTD3 stop error

Hi,
I get:
$ which dftd3
~/wien2k14us-tmod/wien14us/bin/dftd3
$ x dftd3
0.001u 0.000s 0:00.00 0.0%  0+0k 0+8io 0pf+0w

The dftd3 is one for which I've uncommented the three .EDISP lines. '.EDSIP' 
does exist, but is an empty file in my case folder.

I hope that helps.

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Re: [Wien] DFTD3 stop error

2016-06-14 Thread Tristan de Boer

Hi,
I get:
$ which dftd3
~/wien2k14us-tmod/wien14us/bin/dftd3
$ x dftd3
0.001u 0.000s 0:00.00 0.0%  0+0k 0+8io 0pf+0w

The dftd3 is one for which I've uncommented the three .EDISP lines. 
'.EDSIP' does exist, but is an empty file in my case folder.

I hope that helps.

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Re: [Wien] DFTD3 stop error

2016-06-14 Thread tran

Hi,

By executing these commands

which dftd3
x dftd3

in the directory of your calculation, what is the
output on the screen of the terminal?


On Tuesday 2016-06-14 20:37, Tristan de Boer wrote:


Date: Tue, 14 Jun 2016 20:37:01
From: Tristan de Boer <tristan.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] DFTD3 stop error

Hi F. Tran, Gavin Abo,
Thanks for the replies. I've tried both of your suggestions, with mixed 
results. Uncommenting the three lines in  three lines in dftd3.f and 
recompiling  changes the binary, but not the issue. Adding the below line to 
x_lapw allowed me to progress beyond lapw1 but didn't solve the issue.


With or without the extra line in x_lapw and the recompiled dftd3, the 
contents of my case.scfdftd3 are:

dftd3  [-options]
options:
-func 
-grad
-anal (pair analysis)
 file  with atom numbers
 is read for a fragement based
 analysis (one fragment per line,
 atom ranges (e.g. 1-14 17-20) are allowed)
-noprint
...
if -func is used, -zero or -bj or -old is required!"

This matches the output of simply executing 'dftd3' from the shell, so it 
appears that dftd3 is not being passed the parameters it needs (which I don't 
know how to address) and isn't running as expected. When running an scf cycle 
with the dftd3 option, lapw0, dftd3, lapw1, lapw2 and core all run but

mixer -dftd3 fails with:
forrtl: severe (24): end-of-file during read, unit 80, file 
/global/scratch/tld927/BN-h/.EDISP
since the .EDISP file isn't being created, presumably due to dftd3 not 
executing properly.

Any suggestions for how I could address this?
Regards,
Tristan
On 2016-05-20 2:22 AM, t...@theochem.tuwien.ac.at wrote:

Hi,

Thanks for the report.
Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP
anymore. So, as suggested by Gavin, either uncomment these three lines
in dftd3.f (and recompile):

!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

or, what will be done for the next WIEN2k release, add this line

grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP

in x_lapw just before this part:

if (!(-e .EDISP)) then
   echo "Error in DFTD3: file .EDISP is not present" > dftd3.error
   exit(9)
else
   touch dftd3.error
endif

F. Tran


On Friday 2016-05-20 05:55, Gavin Abo wrote:


Date: Fri, 20 May 2016 05:55:14
From: Gavin Abo <gs...@crimson.ua.edu>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] DFTD3 stop error

Does your file dftd3.error contain:

Error in DFTD3: file .EDISP is not present

I'm not familiar with the versions of dftd3.  My guess is that the
WIEN2k 14.2 x_lapw script was coded to work with an older version of
dftd3, where .EDISP was outputted by dftd3.

In the current one (V3.1 Rev 1) at

http://www.thch.uni-bonn.de/tc/index.php?section=downloads=getd3=english


it looks like .EDISP is no longer outputted, because code is commented
out so that it does not write the .EDISP file as you can see in dftd3.f:

!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

So a solution might be to remove the .EDISP code in x_lapw or
uncomment the above three lines in dftd3.f.  However, it is best to
confirm that with the developers of the dftd3 code.

On 5/19/2016 5:29 PM, Tristan de Boer wrote:

Hi,
I'm attempting to calculate the interlayer spacing of h-BN with and
without DFT-D3 corrections as a proof of concept (to reproduce the
example on page 20 of F. Tran's presentation at the 22nd WIEN2k
workshop). I'm using WIEN2k 14.2, and the most recent version of
DFTD3, both complied with ifort. If I run:
run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI
I get in my dayfile:
start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go)

cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go)

>   lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io
0pf+0w
>   struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k
0+16io 0pf+0w
>   dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w

>   stop error
No .error files are generated. STDOUT also says
LAPW0 END
>  stop error
Running without the -dftd3 option gives no problems, as does x lapw0,
x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the
case. Does anyone have any suggestions or things I could test to get
to the bottom of this?
Regards,
Tristan

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Re: [Wien] DFTD3 stop error

2016-06-14 Thread Tristan de Boer

Hi F. Tran, Gavin Abo,
Thanks for the replies. I've tried both of your suggestions, with mixed 
results. Uncommenting the three lines in  three lines in dftd3.f and 
recompiling  changes the binary, but not the issue. Adding the below 
line to x_lapw allowed me to progress beyond lapw1 but didn't solve the 
issue.


With or without the extra line in x_lapw and the recompiled dftd3, the 
contents of my case.scfdftd3 are:

dftd3  [-options]
 options:
 -func 
 -grad
 -anal (pair analysis)
  file  with atom numbers
  is read for a fragement based
  analysis (one fragment per line,
  atom ranges (e.g. 1-14 17-20) are allowed)
 -noprint
 ...
 if -func is used, -zero or -bj or -old is required!"

This matches the output of simply executing 'dftd3' from the shell, so 
it appears that dftd3 is not being passed the parameters it needs (which 
I don't know how to address) and isn't running as expected. When running 
an scf cycle with the dftd3 option, lapw0, dftd3, lapw1, lapw2 and core 
all run but

mixer -dftd3 fails with:
forrtl: severe (24): end-of-file during read, unit 80, file 
/global/scratch/tld927/BN-h/.EDISP
since the .EDISP file isn't being created, presumably due to dftd3 not 
executing properly.

Any suggestions for how I could address this?
Regards,
Tristan
On 2016-05-20 2:22 AM, t...@theochem.tuwien.ac.at wrote:

Hi,

Thanks for the report.
Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP
anymore. So, as suggested by Gavin, either uncomment these three lines
in dftd3.f (and recompile):

!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

or, what will be done for the next WIEN2k release, add this line

grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP

in x_lapw just before this part:

if (!(-e .EDISP)) then
   echo "Error in DFTD3: file .EDISP is not present" > dftd3.error
   exit(9)
else
   touch dftd3.error
endif

F. Tran


On Friday 2016-05-20 05:55, Gavin Abo wrote:


Date: Fri, 20 May 2016 05:55:14
From: Gavin Abo <gs...@crimson.ua.edu>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] DFTD3 stop error

Does your file dftd3.error contain:

Error in DFTD3: file .EDISP is not present

I'm not familiar with the versions of dftd3.  My guess is that the
WIEN2k 14.2 x_lapw script was coded to work with an older version of
dftd3, where .EDISP was outputted by dftd3.

In the current one (V3.1 Rev 1) at

http://www.thch.uni-bonn.de/tc/index.php?section=downloads=getd3=english


it looks like .EDISP is no longer outputted, because code is commented
out so that it does not write the .EDISP file as you can see in dftd3.f:

!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

So a solution might be to remove the .EDISP code in x_lapw or
uncomment the above three lines in dftd3.f.  However, it is best to
confirm that with the developers of the dftd3 code.

On 5/19/2016 5:29 PM, Tristan de Boer wrote:

Hi,
I'm attempting to calculate the interlayer spacing of h-BN with and
without DFT-D3 corrections as a proof of concept (to reproduce the
example on page 20 of F. Tran's presentation at the 22nd WIEN2k
workshop). I'm using WIEN2k 14.2, and the most recent version of
DFTD3, both complied with ifort. If I run:
run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI
I get in my dayfile:
start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go)

cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go)

>   lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io
0pf+0w
>   struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k
0+16io 0pf+0w
>   dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w

>   stop error
No .error files are generated. STDOUT also says
LAPW0 END
>  stop error
Running without the -dftd3 option gives no problems, as does x lapw0,
x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the
case. Does anyone have any suggestions or things I could test to get
to the bottom of this?
Regards,
Tristan

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Re: [Wien] DFTD3 stop error

2016-05-20 Thread tran

Hi,

Thanks for the report.
Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP
anymore. So, as suggested by Gavin, either uncomment these three lines
in dftd3.f (and recompile):

!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

or, what will be done for the next WIEN2k release, add this line

grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP

in x_lapw just before this part:

if (!(-e .EDISP)) then
   echo "Error in DFTD3: file .EDISP is not present" > dftd3.error
   exit(9)
else
   touch dftd3.error
endif

F. Tran


On Friday 2016-05-20 05:55, Gavin Abo wrote:


Date: Fri, 20 May 2016 05:55:14
From: Gavin Abo <gs...@crimson.ua.edu>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] DFTD3 stop error

Does your file dftd3.error contain:

Error in DFTD3: file .EDISP is not present

I'm not familiar with the versions of dftd3.  My guess is that the WIEN2k 14.2 
x_lapw script was coded to work with an older version of dftd3, where .EDISP 
was outputted by dftd3.


In the current one (V3.1 Rev 1) at

http://www.thch.uni-bonn.de/tc/index.php?section=downloads=getd3=english

it looks like .EDISP is no longer outputted, because code is commented out so 
that it does not write the .EDISP file as you can see in dftd3.f:


!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

So a solution might be to remove the .EDISP code in x_lapw or uncomment the 
above three lines in dftd3.f.  However, it is best to confirm that with the 
developers of the dftd3 code.


On 5/19/2016 5:29 PM, Tristan de Boer wrote:

Hi,
I'm attempting to calculate the interlayer spacing of h-BN with and without 
DFT-D3 corrections as a proof of concept (to reproduce the example on page 
20 of F. Tran's presentation at the 22nd WIEN2k workshop). I'm using WIEN2k 
14.2, and the most recent version of DFTD3, both complied with ifort. If I 
run:

run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI
I get in my dayfile:
start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go)

cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go)

>   lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io 0pf+0w
>   struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 
0pf+0w

>   dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w

>   stop error
No .error files are generated. STDOUT also says
LAPW0 END
>  stop error
Running without the -dftd3 option gives no problems, as does x lapw0, x 
lapw1, x dftd3. I'm at a bit of a loss as to why this might be the case. 
Does anyone have any suggestions or things I could test to get to the bottom 
of this?

Regards,
Tristan

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Re: [Wien] DFTD3 stop error

2016-05-19 Thread Gavin Abo

Does your file dftd3.error contain:

Error in DFTD3: file .EDISP is not present

I'm not familiar with the versions of dftd3.  My guess is that the 
WIEN2k 14.2 x_lapw script was coded to work with an older version of 
dftd3, where .EDISP was outputted by dftd3.


In the current one (V3.1 Rev 1) at

http://www.thch.uni-bonn.de/tc/index.php?section=downloads=getd3=english

it looks like .EDISP is no longer outputted, because code is commented 
out so that it does not write the .EDISP file as you can see in dftd3.f:


!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

So a solution might be to remove the .EDISP code in x_lapw or uncomment 
the above three lines in dftd3.f.  However, it is best to confirm that 
with the developers of the dftd3 code.


On 5/19/2016 5:29 PM, Tristan de Boer wrote:

Hi,
I'm attempting to calculate the interlayer spacing of h-BN with and 
without DFT-D3 corrections as a proof of concept (to reproduce the 
example on page 20 of F. Tran's presentation at the 22nd WIEN2k 
workshop). I'm using WIEN2k 14.2, and the most recent version of 
DFTD3, both complied with ifort. If I run:

run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI
I get in my dayfile:
start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go)

cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go)

>   lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io 
0pf+0w
>   struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 
0pf+0w

>   dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w

>   stop error
No .error files are generated. STDOUT also says
LAPW0 END
>  stop error
Running without the -dftd3 option gives no problems, as does x lapw0, 
x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the 
case. Does anyone have any suggestions or things I could test to get 
to the bottom of this?

Regards,
Tristan

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