Re: [Wien] plane wave exhausted error

2020-01-24 Thread Peter Blaha

Edit your cif file   and change

S1 S2- 2 d 0. 0.6667 0.25(2) 1. 0 d

to

S1 S2- 2 d 0. 0.6667 0.25(2) 1. 0 d

PS: cif2struct has already an automatic fix for inaccurate positions for 
hexagonal symmetry, but not yet for trigonal cases. The next version of 
cif2struct will have it.


On 1/24/20 12:54 PM, shamik chakrabarti wrote:

Dear Wien2k users,
                                 We are trying to simulate the 
properties of SnS2. We have created a struct file from cif file of SnS2 
and then have modified the structure according to rietveld refinement. 
However we are getting error "plane wave exhausted" due to the wrong 
struct file created during initialization. I am sending both the cif 
file and the modified struct files herewith this mail for your reference.


We are getting this wrong struct file during "save structure".

Please convey us what we are supposed to do. Thanks in advance.

with regards,


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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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/TC_Blaha
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Re: [Wien] plane wave exhausted error

2020-01-24 Thread shamik chakrabarti
Dear Gavin,

Thanks a lot!. Our problem is solved & the calculation is
running fine.

with regards,

On Fri, 24 Jan 2020 at 17:52, Gavin Abo  wrote:

> Look at your "SnS2_Vopt_GGA_initial.struct" file (with text editor [1]).
>
> I see:
>
> ...
>
> H   LATTICE,NONEQUIV.ATOMS:  2164_P-3m1
>
> ...
>
> ATOM  -2: X=0. Y=0.6667 Z=0.23026000
>
> ...
>
> Refer to the previous mailing list post last week and links herein [2]
> about why 0. and 0.6667 cannot be used for 1/3 (e.g., needs to
> be 0.) and 2/3, respectively.
> [1] https://en.wikipedia.org/wiki/List_of_text_editors
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html
>
> On 1/24/2020 4:54 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
> We are trying to simulate the properties
> of SnS2. We have created a struct file from cif file of SnS2 and then have
> modified the structure according to rietveld refinement. However we are
> getting error "plane wave exhausted" due to the wrong struct file created
> during initialization. I am sending both the cif file and the modified
> struct files herewith this mail for your reference.
>
> We are getting this wrong struct file during "save structure".
>
> Please convey us what we are supposed to do. Thanks in advance.
>
> with regards,
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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> Wien mailing list
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] plane wave exhausted error

2020-01-24 Thread Gavin Abo

Look at your "SnS2_Vopt_GGA_initial.struct" file (with text editor [1]).

I see:

...

H   LATTICE,NONEQUIV.ATOMS:  2164_P-3m1

...

ATOM  -2: X=0. Y=0.6667 Z=0.23026000

...

Refer to the previous mailing list post last week and links herein [2] 
about why 0. and 0.6667 cannot be used for 1/3 (e.g., needs 
to be 0.) and 2/3, respectively.


[1] https://en.wikipedia.org/wiki/List_of_text_editors
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html


On 1/24/2020 4:54 AM, shamik chakrabarti wrote:

Dear Wien2k users,
                                We are trying to simulate the 
properties of SnS2. We have created a struct file from cif file of 
SnS2 and then have modified the structure according to rietveld 
refinement. However we are getting error "plane wave exhausted" due to 
the wrong struct file created during initialization. I am sending both 
the cif file and the modified struct files herewith this mail for 
your reference.


We are getting this wrong struct file during "save structure".

Please convey us what we are supposed to do. Thanks in advance.

with regards,


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] plane wave exhausted error

2020-01-24 Thread shamik chakrabarti
Dear Wien2k users,
We are trying to simulate the properties of
SnS2. We have created a struct file from cif file of SnS2 and then have
modified the structure according to rietveld refinement. However we are
getting error "plane wave exhausted" due to the wrong struct file created
during initialization. I am sending both the cif file and the modified
struct files herewith this mail for your reference.

We are getting this wrong struct file during "save structure".

Please convey us what we are supposed to do. Thanks in advance.

with regards,


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


SnS2.cif
Description: Binary data


SnS2_Vopt_GGA_initial.struct
Description: Binary data
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[Wien] plane wave exhausted

2013-06-14 Thread wasim raja Mondal
Dear wien2k experts,

 I am running one  peroskite  structure. Initially I was facing dtsrt
error. But with the help from Lyudmila I have solved the problem and there
is no error in the initialization process. But when I am running scf I am
getting the following error:

Error in LAPW1
 'LOPW' - Plane waves exhausted


The possible reason for the this error is:

(1) Increase the RK max value

(2) see the precession for the atomic position which is sensitive for space
group 194. For example
   0.33367 should be o.3337

(3) change  lo+apw.

possibility 1 and 2 I have done. For (1) I have set rk value up to 9.5 and
for (2) I have carefully checked. But I am getting same error. For the
third I have not checked because I donot know how to do this. I am using
wien2k_12. I am attaching the structure file and *.rsp file.


final_cal_1.struct.tar.gz
Description: GNU Zip compressed data


final_cal_1.rsp.tar.gz
Description: GNU Zip compressed data
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Re: [Wien] plane wave exhausted

2013-06-14 Thread Michael Sluydts

Hello wasim,

There's a patch that resolves this error. I can't immediately find it in 
the archives so I'll attach it. I'm not certain if there are any more 
elegant solutions remaining, if not then you'll have to add the patch 
and recompile.



Regards,

Michael Sluydts


Op 14/06/2013 13:57, wasim raja Mondal schreef:

Dear wien2k experts,

 I am running one  peroskite  structure. Initially I was facing dtsrt 
error. But with the help from Lyudmila I have solved the problem and 
there is no error in the initialization process. But when I am running 
scf I am getting the following error:


Error in LAPW1
 'LOPW' - Plane waves exhausted


The possible reason for the this error is:

(1) Increase the RK max value

(2) see the precession for the atomic position which is sensitive for 
space group 194. For example

   0.33367 should be o.3337

(3) change  lo+apw.

possibility 1 and 2 I have done. For (1) I have set rk value up to 9.5 
and for (2) I have carefully checked. But I am getting same error. For 
the third I have not checked because I donot know how to do this. I am 
using wien2k_12. I am attaching the structure file and *.rsp file.




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  SUBROUTINE LOPW(NAT)
!
  use matrices, only: HSROWS, KZZ, XK, YK, ZK
  use lolog, only : nlo, ilo
  use lstapw, only  : NV
  use rotmat, only: ROTIJ, ROTLOC
  use struk, only : POS, MULT, NDF
  use parallel, only: myid,abort_parallel
  IMPLICIT NONE
  INCLUDE 'param.inc'
!
!Scalar Arguments
!
  INTEGERNAT
!
! ..
!
!generates the LAPW (K+G)-vector for local orbitals
!
! ..
!
!Locals
!
  INTEGERIA1, IEQ, IIX, INDEX, J, K, KOFF, L, LM, LMDN
  INTEGERLMUP, LMX, N, NATX, NATXX, NB, NBM
  INTEGERJLO,ipass
  DOUBLE PRECISION   HL, RKGM, SX, TPI, check
  DOUBLE PRECISION   ROTV1(3), ROTV2(3), VEC(3)
  COMPLEX*16 CC
!  COMPLEX*16 HH((LOMAX+1)**2*NDF,(LOMAX+1)**2*NDF)
  COMPLEX*16 HH((2*LOMAX+1)*48,(2*LOMAX+1)*48)
  COMPLEX*16 SF(NDF), YL(0:(LOMAX+1)**2) !,nv:HSROWS)
!
!External Subroutines
!
  EXTERNAL   ROTATE, YLM
!
!Intrinsic Functions
!
  INTRINSIC  ATAN, DCMPLX, DCONJG, EXP, SQRT
!
! ** Maybe Experiment **
  DOUBLE PRECISION  VEC2(3), TMP1, TMP2
!
  TPI = 8.0D+0*ATAN(1.0D+0)
!
  check=2.0D-2
  ipass=0
 1continue
  check=check/2.d0

  KOFF = NV
  IA1 = 0
  DO 140 N = 1, NAT
 DO 130 L = 0, LOMAX
!IF (LOOR(L,N)) THEN
do jlo=1,ilo(l,n)
   LMDN = L*L + 1
   LMUP = (L+1)*(L+1)
   INDEX = 0
   NB = 0
   NBM = MULT(N)*(1+LMUP-LMDN)
   DO 120 IEQ = 1, MULT(N)
  DO 110 LM = LMDN, LMUP
 NB = NB + 1
 K = KOFF + NB
   10CONTINUE
 INDEX = INDEX + 1
 IF (INDEX .GT. NV) GOTO 900
!  WRITE (6,*) 'INDEX,K,N,L,IEQ,LM',INDEX,K,N,L,IEQ,LM
 KZZ(1,K) = KZZ(1,INDEX)
 KZZ(2,K) = KZZ(2,INDEX)
 KZZ(3,K) = KZZ(3,INDEX)
 XK(K) = XK(INDEX)
 YK(K) = YK(INDEX)
 ZK(K) = ZK(INDEX)
 RKGM = SQRT(XK(K)*XK(K)+YK(K)*YK(K)+ZK(K)*ZK(K))
 IF (NBM .NE. 1) THEN
DO 20 NATX = 1, MULT(N)
   NATXX = IA1 + NATX
   SX = KZZ(1,K)*POS(1,NATXX) + 
KZZ(2,K)*POS(2,NATXX) + 
KZZ(3,K)*POS(3,NATXX)
!  SF(NATX) = EXP(DCMPLX(0.0D+0,TPI*SX))
   SF(NATX) = DCMPLX(DCOS(TPI*SX),DSIN(TPI*SX))
   20   CONTINUE
IIX = 0
DO 50 NATX = 1, MULT(N)
   IF (RKGM .LE. 1.0D-5) THEN
  DO 30 LMX = LMDN, LMUP
!YL(LMX-1,K) = (0.0D+0,0.0D+0)
 YL(LMX-1) = 0.0D0
   30 CONTINUE
! YL(0,K) = (1.0D+0,0.0D+0)
  YL(0) = 1.D0 
   ELSE
  VEC(1) = XK(K)
  VEC(2) = YK(K)
  VEC(3) = ZK(K)
  CALL ROTATE(VEC,ROTIJ(1,1,IA1+NATX),ROTV1)