[Wien] Error in wien2wannier for spin orbit coupling case

2016-06-14 Thread Niraj Aryal 
Dear wien2wannier developer

I am a novice wien2k user. I am running wien2k version 14.2 compiled with
intel compilers on machine with Centos operating system. I am trying to use
wien2wannier interface to get MLWF. I have been struggling with a strange
bug. I know this bug has been floating around for a while.I would really
appreciate your input.
So, here is my problem:

The crystal I am working is Zr2Te2P which has rhombohedral lattice
structure and has inversion symmetry. First I performed spin polarized with
spin orbit coupling DFT calculation and as per the direction in the manual
of w2w, I performed following steps:

 ->prepare_w2wdir dft_dir wannier_dir

->cd wannier_dir ; then init_w2w

-> x lapw1 -up -p ; x lapw1 -dn -p

-> x lapwso -up -p

 -> x w2w -up -so -p

In this step, I get error like:

*forrtl: severe (39): error during read, unit 9, file wannier.vectorsoup_1*

and similar error for the down spin.

Strangely, I did not get this error for bcc iron when I was trying to
reproduce the example 18 result in the Wannier90 manual.

However I tried the similar thing for BaTiO3 crystal (by using the struct
file given in the lambda0 directory of BerryPi package) . And, I got the
same error. I wonder if this error occurs only for crystals with certain
symmetry.

The strange thing is w2w works fine without spin orbit coupling for all of
the above crystals.

I would really appreciate you feedback. Thank you!

-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
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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 
Reply-To: A Mailing list for WIEN2k users 
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 
Reply-To: A Mailing list for WIEN2k users

To: A Mailing list for WIEN2k users 
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 
Reply-To: A Mailing list for WIEN2k users

To: A Mailing list for WIEN2k users 
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 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
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 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
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 
Reply-To: A Mailing list for WIEN2k users

To: A Mailing list for WIEN2k users 
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 
Reply-To: A Mailing list for WIEN2k users

To: A Mailing list for WIEN2k users 
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] Fwd: Phonopy

2016-06-14 Thread Peter Blaha 

yes ,We got total forces at the end of scf files. in all four



NO !!!

You got partial forces, because the scf cycle stopped after the default 
of 40 cycles and -fc 0.1   was not converged and thus it never switched 
from partial to total forces (check your dayfile !)


PHONOPY is very clever and it checks if the users did not miss that his 
calculation is not converged.


continue in the directory 2 with another run_lapw -fc 0.1 and make sure 
that it stops because of convergence and not because of 40 cycles.





(1,2,3,4.scf) cases similar as is given below


  TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001:   1.ATOM 1.990164939-2.355025345
-65.852619662 partial forces
:FGL002:   2.ATOM 1.657758789-1.528141986
-64.563203275 partial forces
:FGL003:   3.ATOM 2.013110308-1.951678770
-64.915794333 partial forces
:FGL004:   4.ATOM 2.451424441-3.530262985
-64.201093381 partial forces
:FGL005:   5.ATOM 2.294023235-2.328282552
-66.121235468 partial forces
:FGL006:   6.ATOM 2.281756255-2.503371769
-65.852014480 partial forces
:FGL007:   7.ATOM 2.483043895-2.268896721
-65.759165770 partial forces
:FGL008:   8.ATOM 2.251816983-2.203155260
-65.936127413 partial forces
:FGL009:   9.ATOM-3.052289087 2.939861042
-66.094300563 partial forces
:FGL010:  10.ATOM-0.599014079 3.263575430
-65.959690814 partial forces
:FGL011:  11.ATOM-3.223069731 0.791636940
-66.022929979 partial forces
:FGL012:  12.ATOM-2.242891255 2.324666166
-65.733212483 partial forces
:FGL013:  13.ATOM-2.199401257 2.094741650
-65.160993875 partial forces
:FGL014:  14.ATOM-2.473559698 2.305400782
-66.496348972 partial forces
:FGL015:  15.ATOM-2.302700322 2.579912628
-65.824566358 partial forces
:FGL016:  16.ATOM-2.250917678 2.324730213
-65.670671242 partial forces
:FGL017:  17.ATOM 0.214944844-0.284376783
-15.836377639 partial forces
:FGL018:  18.ATOM 0.297510232-0.303509473
-14.441741135 partial forces
:FGL019:  19.ATOM 0.293112648-0.291986071
-14.422855669 partial forces
:FGL020:  20.ATOM 0.281616807-0.261084822
-14.465997554 partial forces
:FGL021:  21.ATOM 0.271838320-0.285211390
-14.327164373 partial forces
:FGL022:  22.ATOM 0.305299216-0.276612467
-14.366359346 partial forces
:FGL023:  23.ATOM 0.265761316-0.302861429
-14.401710048 partial forces
:FGL024:  24.ATOM 0.291894876-0.275752692
-14.331712080 partial forces
:FGL025:  25.ATOM-0.265260467 0.279435202
-14.331092051 partial forces
:FGL026:  26.ATOM-0.330767287 0.255016650
-14.313112143 partial forces
:FGL027:  27.ATOM-0.253125457 0.320850994
-14.322299591 partial forces
:FGL028:  28.ATOM-0.296503620 0.285197097
-14.390960216 partial forces
:FGL029:  29.ATOM-0.398359429 0.434231849
-14.354896890 partial forces
:FGL030:  30.ATOM-2.507166788-0.842105453
-15.130272087 partial forces
:FGL031:  31.ATOM 0.223976324 1.244921444
-14.738357888 partial forces
:FGL032:  32.ATOM-0.277295252 0.286440989
-14.423164962 partial forces
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
(END)



Thanks


On Tue, Jun 14, 2016 at 5:43 PM, Peter Blaha
> wrote:

phonopy (and I) has asked you if at the end of the file  2.scf there
are lines (for all atoms) with

:FGL0xx   ..   total

where xx referes to atom-numbers.

Yes or no ?


On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote:

Dear Sir,

We are using the wurzite (structure) of ZnS.
I know that phonopy want primitive cell so i choose the P cell only.
Yes, we have mailed the infromation which the phonopy print
after the
last command line
that is
mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
  _

_ __ | |__   ___  _ __   ___   _ __  _   _
   | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
   | |_) | | | | (_) | | | | (_) || |_) | |_| |
   | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
   |_||_||___/
1.10.0

**
Wien2k FORCE_SETS support is experimental.
Your feedback would be appreciated.   
**
It is assumed that there is no

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Luis Ogando 
Dear Dr. Gupta,

   As said by Prof. Blaha, you need "total forces" after each :FGLXXX value
and not "partial forces".
   As far as I remember, the "total forces" are written when we use the
"-fc" option in the run_lapw command, but I may be wrong (I used phonopy a
long time ago).
   Are you using the last version of Wien2k ?
   All the best,
  Luis



2016-06-14 9:59 GMT-03:00 GOUTAM KUMAR GUPTA :

> Dear Blaha
>
> yes ,We got total forces at the end of scf files. in all four
> (1,2,3,4.scf) cases similar as is given below
>
>
>  TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
> :FGL001:   1.ATOM 1.990164939-2.355025345
> -65.852619662 partial forces
> :FGL002:   2.ATOM 1.657758789-1.528141986
> -64.563203275 partial forces
> :FGL003:   3.ATOM 2.013110308-1.951678770
> -64.915794333 partial forces
> :FGL004:   4.ATOM 2.451424441-3.530262985
> -64.201093381 partial forces
> :FGL005:   5.ATOM 2.294023235-2.328282552
> -66.121235468 partial forces
> :FGL006:   6.ATOM 2.281756255-2.503371769
> -65.852014480 partial forces
> :FGL007:   7.ATOM 2.483043895-2.268896721
> -65.759165770 partial forces
> :FGL008:   8.ATOM 2.251816983-2.203155260
> -65.936127413 partial forces
> :FGL009:   9.ATOM-3.052289087 2.939861042
> -66.094300563 partial forces
> :FGL010:  10.ATOM-0.599014079 3.263575430
> -65.959690814 partial forces
> :FGL011:  11.ATOM-3.223069731 0.791636940
> -66.022929979 partial forces
> :FGL012:  12.ATOM-2.242891255 2.324666166
> -65.733212483 partial forces
> :FGL013:  13.ATOM-2.199401257 2.094741650
> -65.160993875 partial forces
> :FGL014:  14.ATOM-2.473559698 2.305400782
> -66.496348972 partial forces
> :FGL015:  15.ATOM-2.302700322 2.579912628
> -65.824566358 partial forces
> :FGL016:  16.ATOM-2.250917678 2.324730213
> -65.670671242 partial forces
> :FGL017:  17.ATOM 0.214944844-0.284376783
> -15.836377639 partial forces
> :FGL018:  18.ATOM 0.297510232-0.303509473
> -14.441741135 partial forces
> :FGL019:  19.ATOM 0.293112648-0.291986071
> -14.422855669 partial forces
> :FGL020:  20.ATOM 0.281616807-0.261084822
> -14.465997554 partial forces
> :FGL021:  21.ATOM 0.271838320-0.285211390
> -14.327164373 partial forces
> :FGL022:  22.ATOM 0.305299216-0.276612467
> -14.366359346 partial forces
> :FGL023:  23.ATOM 0.265761316-0.302861429
> -14.401710048 partial forces
> :FGL024:  24.ATOM 0.291894876-0.275752692
> -14.331712080 partial forces
> :FGL025:  25.ATOM-0.265260467 0.279435202
> -14.331092051 partial forces
> :FGL026:  26.ATOM-0.330767287 0.255016650
> -14.313112143 partial forces
> :FGL027:  27.ATOM-0.253125457 0.320850994
> -14.322299591 partial forces
> :FGL028:  28.ATOM-0.296503620 0.285197097
> -14.390960216 partial forces
> :FGL029:  29.ATOM-0.398359429 0.434231849
> -14.354896890 partial forces
> :FGL030:  30.ATOM-2.507166788-0.842105453
> -15.130272087 partial forces
> :FGL031:  31.ATOM 0.223976324 1.244921444
> -14.738357888 partial forces
> :FGL032:  32.ATOM-0.277295252 0.286440989
> -14.423164962 partial forces
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> (END)
>
>
>
> Thanks
>
>
> On Tue, Jun 14, 2016 at 5:43 PM, Peter Blaha  > wrote:
>
>> phonopy (and I) has asked you if at the end of the file  2.scf there are
>> lines (for all atoms) with
>>
>> :FGL0xx   ..   total
>>
>> where xx referes to atom-numbers.
>>
>> Yes or no ?
>>
>>
>> On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote:
>>
>>> Dear Sir,
>>>
>>> We are using the wurzite (structure) of ZnS.
>>> I know that phonopy want primitive cell so i choose the P cell only.
>>> Yes, we have mailed the infromation which the phonopy print after the
>>> last command line
>>> that is
>>> mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
>>>  _
>>>
>>>_ __ | |__   ___  _ __   ___   _ __  _   _
>>>   | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>>   | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>>   | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>>   |_||_||___/
>>>1.10.0
>>>
>>> **
>>> Wien2k FORCE_SETS support is experimental.
>>> Your feedback would be appreciated.   
>>>

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA 
Dear Blaha

yes ,We got total forces at the end of scf files. in all four
(1,2,3,4.scf) cases similar as is given below


 TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001:   1.ATOM 1.990164939-2.355025345
-65.852619662 partial forces
:FGL002:   2.ATOM 1.657758789-1.528141986
-64.563203275 partial forces
:FGL003:   3.ATOM 2.013110308-1.951678770
-64.915794333 partial forces
:FGL004:   4.ATOM 2.451424441-3.530262985
-64.201093381 partial forces
:FGL005:   5.ATOM 2.294023235-2.328282552
-66.121235468 partial forces
:FGL006:   6.ATOM 2.281756255-2.503371769
-65.852014480 partial forces
:FGL007:   7.ATOM 2.483043895-2.268896721
-65.759165770 partial forces
:FGL008:   8.ATOM 2.251816983-2.203155260
-65.936127413 partial forces
:FGL009:   9.ATOM-3.052289087 2.939861042
-66.094300563 partial forces
:FGL010:  10.ATOM-0.599014079 3.263575430
-65.959690814 partial forces
:FGL011:  11.ATOM-3.223069731 0.791636940
-66.022929979 partial forces
:FGL012:  12.ATOM-2.242891255 2.324666166
-65.733212483 partial forces
:FGL013:  13.ATOM-2.199401257 2.094741650
-65.160993875 partial forces
:FGL014:  14.ATOM-2.473559698 2.305400782
-66.496348972 partial forces
:FGL015:  15.ATOM-2.302700322 2.579912628
-65.824566358 partial forces
:FGL016:  16.ATOM-2.250917678 2.324730213
-65.670671242 partial forces
:FGL017:  17.ATOM 0.214944844-0.284376783
-15.836377639 partial forces
:FGL018:  18.ATOM 0.297510232-0.303509473
-14.441741135 partial forces
:FGL019:  19.ATOM 0.293112648-0.291986071
-14.422855669 partial forces
:FGL020:  20.ATOM 0.281616807-0.261084822
-14.465997554 partial forces
:FGL021:  21.ATOM 0.271838320-0.285211390
-14.327164373 partial forces
:FGL022:  22.ATOM 0.305299216-0.276612467
-14.366359346 partial forces
:FGL023:  23.ATOM 0.265761316-0.302861429
-14.401710048 partial forces
:FGL024:  24.ATOM 0.291894876-0.275752692
-14.331712080 partial forces
:FGL025:  25.ATOM-0.265260467 0.279435202
-14.331092051 partial forces
:FGL026:  26.ATOM-0.330767287 0.255016650
-14.313112143 partial forces
:FGL027:  27.ATOM-0.253125457 0.320850994
-14.322299591 partial forces
:FGL028:  28.ATOM-0.296503620 0.285197097
-14.390960216 partial forces
:FGL029:  29.ATOM-0.398359429 0.434231849
-14.354896890 partial forces
:FGL030:  30.ATOM-2.507166788-0.842105453
-15.130272087 partial forces
:FGL031:  31.ATOM 0.223976324 1.244921444
-14.738357888 partial forces
:FGL032:  32.ATOM-0.277295252 0.286440989
-14.423164962 partial forces
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
~
(END)



Thanks


On Tue, Jun 14, 2016 at 5:43 PM, Peter Blaha 
wrote:

> phonopy (and I) has asked you if at the end of the file  2.scf there are
> lines (for all atoms) with
>
> :FGL0xx   ..   total
>
> where xx referes to atom-numbers.
>
> Yes or no ?
>
>
> On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote:
>
>> Dear Sir,
>>
>> We are using the wurzite (structure) of ZnS.
>> I know that phonopy want primitive cell so i choose the P cell only.
>> Yes, we have mailed the infromation which the phonopy print after the
>> last command line
>> that is
>> mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
>>  _
>>
>>_ __ | |__   ___  _ __   ___   _ __  _   _
>>   | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>   | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>   | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>   |_||_||___/
>>1.10.0
>>
>> **
>> Wien2k FORCE_SETS support is experimental.
>> Your feedback would be appreciated.   
>> **
>> It is assumed that there is no symmetrically-equivalent atoms in
>> '1.scf' at wien2k calculation.
>>
>> Drift force of 1.scf
>>0.00053796  -0.00033949  -0.08833666
>> This drift force was subtracted from forces.
>> 2.scf does not contain necessary information.
>> Plese check if there are "FGL" lines with
>> "total forces" are required.
>> FORCE_SETS could not be created.
>>   _
>> ___ _ __   __| |
>>/ _ \ '_ \ / _` |
>>   |  __/ | | | (_| |
>>\___|_| |_|\__,_|
>>
>> In addition, i also checked the scf file fo each struct file which is
>> looking good as per knowledge. in the last of the scf file

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Peter Blaha 
phonopy (and I) has asked you if at the end of the file  2.scf there are 
lines (for all atoms) with


:FGL0xx   ..   total

where xx referes to atom-numbers.

Yes or no ?

On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote:

Dear Sir,

We are using the wurzite (structure) of ZnS.
I know that phonopy want primitive cell so i choose the P cell only.
Yes, we have mailed the infromation which the phonopy print after the
last command line
that is
mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
 _

   _ __ | |__   ___  _ __   ___   _ __  _   _
  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
  | |_) | | | | (_) | | | | (_) || |_) | |_| |
  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
  |_||_||___/
   1.10.0

**
Wien2k FORCE_SETS support is experimental.
Your feedback would be appreciated.   
**
It is assumed that there is no symmetrically-equivalent atoms in
'1.scf' at wien2k calculation.

Drift force of 1.scf
   0.00053796  -0.00033949  -0.08833666
This drift force was subtracted from forces.
2.scf does not contain necessary information.
Plese check if there are "FGL" lines with
"total forces" are required.
FORCE_SETS could not be created.
  _
___ _ __   __| |
   / _ \ '_ \ / _` |
  |  __/ | | | (_| |
   \___|_| |_|\__,_|

In addition, i also checked the scf file fo each struct file which is
looking good as per knowledge. in the last of the scf file gives the sum
of forces.

thank you




On Tue, Jun 14, 2016 at 3:18 PM, Peter Blaha
> wrote:

Did you check what phonopy prints at the very end 

> 2.scf does not contain necessary information.
> Plese check if there are "FGL" lines with
> "total forces" are required.

Nobody can guess what happened, without more details.

PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS  ???

Remember Phonopy wants P cells only (no F), and in addition in some
cases we had problems with hexagonal cases (but others as yours,
namely to few displacements and thus wrong phonons)



On 06/14/2016 10:38 AM, GOUTAM KUMAR GUPTA wrote:

Dear sir
I  want to calculate the phonon spectrum of ZnS using the phonopy
1.10.0. so in this order, i  followed these steps:
mkstruct
init_lapw
phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"
so it generate the four files
ZnS.structS-001
ZnS.structS-002
ZnS.structS-003
ZnS.structS-004
after this process, i calculated the scf file of each struct file by
making directory of each struct file separetly then copy into
the ZnS
directory then i would like to compute the total force so i gave the
command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "
   which showing the following error

[ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
  _
_ __ | |__   ___  _ __   ___   _ __  _   _
   | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
   | |_) | | | | (_) | | | | (_) || |_) | |_| |
   | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
   |_||_||___/
1.10.0

**
Wien2k FORCE_SETS support is experimental.
Your feedback would be appreciated.   
**
It is assumed that there is no symmetrically-equivalent atoms in
'1.scf' at wien2k calculation.

Drift force of 1.scf
0.00053796  -0.00033949  -0.08833666
This drift force was subtracted from forces.
2.scf does not contain necessary information.
Plese check if there are "FGL" lines with
"total forces" are required.
FORCE_SETS could not be created.
   _
 ___ _ __   __| |
/ _ \ '_ \ / _` |
   |  __/ | | | (_| |
\___|_| |_|\__,_|

--
*Goutam Kumar Gupta*
*Mob:8561995547*




___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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--

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA 
Dear Luis,

I gave the command for fornce minimization
run -fc 0.1

thank you

On Tue, Jun 14, 2016 at 5:05 PM, Luis Ogando  wrote:

> Dear Dr. Gupta,
>
>When you calculated the energy for each one of the supercells generated
> by phonopy, did you use the "-fc" option for force convergence in the
> "run_lapw" command ?
>All the best,
> Luis
>
>
>
> 2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA :
>
>> Dear sir
>> I  want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0.
>> so in this order, i  followed these steps:
>> mkstruct
>> init_lapw
>> phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"
>> so it generate the four files
>> ZnS.structS-001
>> ZnS.structS-002
>> ZnS.structS-003
>> ZnS.structS-004
>> after this process, i calculated the scf file of each struct file by
>> making directory of each struct file separetly then copy into the ZnS
>> directory then i would like to compute the total force so i gave the
>> command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "
>>  which showing the following error
>>
>> [ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
>> _
>>   _ __ | |__   ___  _ __   ___   _ __  _   _
>>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>  |_||_||___/
>>   1.10.0
>>
>> **
>> Wien2k FORCE_SETS support is experimental.
>> Your feedback would be appreciated.   
>> **
>> It is assumed that there is no symmetrically-equivalent atoms in
>> '1.scf' at wien2k calculation.
>>
>> Drift force of 1.scf
>>   0.00053796  -0.00033949  -0.08833666
>> This drift force was subtracted from forces.
>> 2.scf does not contain necessary information.
>> Plese check if there are "FGL" lines with
>> "total forces" are required.
>> FORCE_SETS could not be created.
>>  _
>>___ _ __   __| |
>>   / _ \ '_ \ / _` |
>>  |  __/ | | | (_| |
>>   \___|_| |_|\__,_|
>>
>> --
>> *Goutam Kumar Gupta*
>> *Mob:8561995547*
>>
>>
>>
>> ___
>> 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
>
>


-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
___
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] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA 
Dear Sir,

We are using the wurzite (structure) of ZnS.
I know that phonopy want primitive cell so i choose the P cell only.
Yes, we have mailed the infromation which the phonopy print after the last
command line
that is
mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
_

  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_||_||___/
  1.10.0

**
Wien2k FORCE_SETS support is experimental.
Your feedback would be appreciated.   
**
It is assumed that there is no symmetrically-equivalent atoms in
'1.scf' at wien2k calculation.

Drift force of 1.scf
  0.00053796  -0.00033949  -0.08833666
This drift force was subtracted from forces.
2.scf does not contain necessary information.
Plese check if there are "FGL" lines with
"total forces" are required.
FORCE_SETS could not be created.
 _
   ___ _ __   __| |
  / _ \ '_ \ / _` |
 |  __/ | | | (_| |
  \___|_| |_|\__,_|

In addition, i also checked the scf file fo each struct file which is
looking good as per knowledge. in the last of the scf file gives the sum of
forces.

thank you




On Tue, Jun 14, 2016 at 3:18 PM, Peter Blaha 
wrote:

> Did you check what phonopy prints at the very end 
>
> > 2.scf does not contain necessary information.
> > Plese check if there are "FGL" lines with
> > "total forces" are required.
>
> Nobody can guess what happened, without more details.
>
> PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS  ???
>
> Remember Phonopy wants P cells only (no F), and in addition in some cases
> we had problems with hexagonal cases (but others as yours, namely to few
> displacements and thus wrong phonons)
>
>
>
> On 06/14/2016 10:38 AM, GOUTAM KUMAR GUPTA wrote:
>
>> Dear sir
>> I  want to calculate the phonon spectrum of ZnS using the phonopy
>> 1.10.0. so in this order, i  followed these steps:
>> mkstruct
>> init_lapw
>> phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"
>> so it generate the four files
>> ZnS.structS-001
>> ZnS.structS-002
>> ZnS.structS-003
>> ZnS.structS-004
>> after this process, i calculated the scf file of each struct file by
>> making directory of each struct file separetly then copy into the ZnS
>> directory then i would like to compute the total force so i gave the
>> command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "
>>   which showing the following error
>>
>> [ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
>>  _
>>_ __ | |__   ___  _ __   ___   _ __  _   _
>>   | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>   | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>   | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>   |_||_||___/
>>1.10.0
>>
>> **
>> Wien2k FORCE_SETS support is experimental.
>> Your feedback would be appreciated.   
>> **
>> It is assumed that there is no symmetrically-equivalent atoms in
>> '1.scf' at wien2k calculation.
>>
>> Drift force of 1.scf
>>0.00053796  -0.00033949  -0.08833666
>> This drift force was subtracted from forces.
>> 2.scf does not contain necessary information.
>> Plese check if there are "FGL" lines with
>> "total forces" are required.
>> FORCE_SETS could not be created.
>>   _
>> ___ _ __   __| |
>>/ _ \ '_ \ / _` |
>>   |  __/ | | | (_| |
>>\___|_| |_|\__,_|
>>
>> --
>> *Goutam Kumar Gupta*
>> *Mob:8561995547*
>>
>>
>>
>>
>> ___
>> 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
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>



-- 
*Goutam Kumar Gupta*
*Mob:8561995547*

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Luis Ogando 
Dear Dr. Gupta,

   When you calculated the energy for each one of the supercells generated
by phonopy, did you use the "-fc" option for force convergence in the
"run_lapw" command ?
   All the best,
Luis



2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA :

> Dear sir
> I  want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0.
> so in this order, i  followed these steps:
> mkstruct
> init_lapw
> phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"
> so it generate the four files
> ZnS.structS-001
> ZnS.structS-002
> ZnS.structS-003
> ZnS.structS-004
> after this process, i calculated the scf file of each struct file by
> making directory of each struct file separetly then copy into the ZnS
> directory then i would like to compute the total force so i gave the
> command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "
>  which showing the following error
>
> [ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
> _
>   _ __ | |__   ___  _ __   ___   _ __  _   _
>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>  |_||_||___/
>   1.10.0
>
> **
> Wien2k FORCE_SETS support is experimental.
> Your feedback would be appreciated.   
> **
> It is assumed that there is no symmetrically-equivalent atoms in
> '1.scf' at wien2k calculation.
>
> Drift force of 1.scf
>   0.00053796  -0.00033949  -0.08833666
> This drift force was subtracted from forces.
> 2.scf does not contain necessary information.
> Plese check if there are "FGL" lines with
> "total forces" are required.
> FORCE_SETS could not be created.
>  _
>___ _ __   __| |
>   / _ \ '_ \ / _` |
>  |  __/ | | | (_| |
>   \___|_| |_|\__,_|
>
> --
> *Goutam Kumar Gupta*
> *Mob:8561995547*
>
>
>
> ___
> 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] Fwd: Phonopy

2016-06-14 Thread Peter Blaha 

Did you check what phonopy prints at the very end 

> 2.scf does not contain necessary information.
> Plese check if there are "FGL" lines with
> "total forces" are required.

Nobody can guess what happened, without more details.

PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS  ???

Remember Phonopy wants P cells only (no F), and in addition in some 
cases we had problems with hexagonal cases (but others as yours, namely 
to few displacements and thus wrong phonons)



On 06/14/2016 10:38 AM, GOUTAM KUMAR GUPTA wrote:

Dear sir
I  want to calculate the phonon spectrum of ZnS using the phonopy
1.10.0. so in this order, i  followed these steps:
mkstruct
init_lapw
phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"
so it generate the four files
ZnS.structS-001
ZnS.structS-002
ZnS.structS-003
ZnS.structS-004
after this process, i calculated the scf file of each struct file by
making directory of each struct file separetly then copy into the ZnS
directory then i would like to compute the total force so i gave the
command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "
  which showing the following error

[ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
 _
   _ __ | |__   ___  _ __   ___   _ __  _   _
  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
  | |_) | | | | (_) | | | | (_) || |_) | |_| |
  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
  |_||_||___/
   1.10.0

**
Wien2k FORCE_SETS support is experimental.
Your feedback would be appreciated.   
**
It is assumed that there is no symmetrically-equivalent atoms in
'1.scf' at wien2k calculation.

Drift force of 1.scf
   0.00053796  -0.00033949  -0.08833666
This drift force was subtracted from forces.
2.scf does not contain necessary information.
Plese check if there are "FGL" lines with
"total forces" are required.
FORCE_SETS could not be created.
  _
___ _ __   __| |
   / _ \ '_ \ / _` |
  |  __/ | | | (_| |
   \___|_| |_|\__,_|

--
*Goutam Kumar Gupta*
*Mob:8561995547*




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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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[Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA 
Dear sir
I  want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0.
so in this order, i  followed these steps:
mkstruct
init_lapw
phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"
so it generate the four files
ZnS.structS-001
ZnS.structS-002
ZnS.structS-003
ZnS.structS-004
after this process, i calculated the scf file of each struct file by making
directory of each struct file separetly then copy into the ZnS directory
then i would like to compute the total force so i gave the command "
phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "
 which showing the following error

[ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
_
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_||_||___/
  1.10.0

**
Wien2k FORCE_SETS support is experimental.
Your feedback would be appreciated.   
**
It is assumed that there is no symmetrically-equivalent atoms in
'1.scf' at wien2k calculation.

Drift force of 1.scf
  0.00053796  -0.00033949  -0.08833666
This drift force was subtracted from forces.
2.scf does not contain necessary information.
Plese check if there are "FGL" lines with
"total forces" are required.
FORCE_SETS could not be created.
 _
   ___ _ __   __| |
  / _ \ '_ \ / _` |
 |  __/ | | | (_| |
  \___|_| |_|\__,_|

-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
___
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Re: [Wien] Regarding XAS calculations in WIEN2K

2016-06-14 Thread sikander Azam 
Resp sir
Thanks for the reply.
Regards
Azam
On 10 Jun 2016 04:10, "Peter Blaha"  wrote:

> No, not in xspec.
>
> Telnes has some mode to consider also non-dipole transitions.
>
> Am 09.06.2016 um 09:50 schrieb sikander Azam:
>
>> Dear All
>> In XAS calculations, do we include the electric quadrupole transitions.
>> Regards
>> Azam
>>
>>
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>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> --
> 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/staff/tc_group_e.php
> --
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> SEARCH the MAILING-LIST at:
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>
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