[Wien] no effect of an external electric field on the splitting in graphene

[Martin Gmitra]

Dear Wien2k users,

We are running Wien2k 08.2 version on IBM AIX v 5.3 system (Uni Leoben). We
are interested in effects of an external
electric field on splitting in the graphene. We have recovered 24 micro eV
splitting due to intrinsic spin-orbit interaction
in the K-point. Setting up a ramp potential of rather huge amplitudes (1000
Ry/20A) has no effect on the splitting at all.
I have not found relevant discussion in mailing list. Therefore, I would
like to share my problem with you.

The graphene sheet has been placed (i) in the quarter of the unit cell width
(z=0.25) and complex calculations have
run and; (ii) the sheet has been positioned in the origin (z=0) and real
calculations have run with modified ramp
potential in eramps.f within lapw0. The results we have obtained are almost
the same - no change in the splitting.

My question is:
Is the present implementation of the external electric field suitable for
monoatomic slab structures including
spin-orbit coupling interaction?

Many thanks,
Martin Gmitra
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[Wien] no effect of an external electric field on the splitting in graphene

[Martin Gmitra]

Thank you for your answer. We prepared symmetry of the system
in the same way as you are proposing. All the calculations have
been performed using the following potential expansion in case.in2c:

TOT (TOT,FOR,QTL,EFG,FERMI)
  -9.0   8.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0
TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
  0 0  1 0  2 0  3 0  3 3  4 0  4 3  5 0  5 3  6 0  6 3  6 6
 20.00  GMAX
**
I think that the local symmetry we have used is OK. What do you think?
Best,
Martin Gmitra



Most likely this is a symmetry problem.

One cannot put the graphene sheet at an arbitrary z-position. Remember,
adding an E-field means that we change the Coulomb-potential.
In order to keep periodicity, we use a zig-zag potential and of course
it does NOT make sense to put an atom at the position of the kink
(z=0 or 0.5).

Of course when one adds an E-field along the z-direction, the mirror
symmetry within the graphene plane has gone. Thus it is essential to
have this fact reflected in the local symmetry (eg. you need a LM=1 0
term for the E-field, which is normally absent for a single sheet).

I'd recommend to setup the struct file with 2 graphene layers (at z=0
and 0.25), but one should contain eg. B atoms instead of C. After
symmetry detection, remove the B-sheet (at z=0).

Martin Gmitra schrieb:
* Dear Wien2k users,
**
** We are running Wien2k 08.2 version on IBM AIX v 5.3 system (Uni Leoben).
** We are interested in effects of an external
** electric field on splitting in the graphene. We have recovered 24 micro
** eV splitting due to intrinsic spin-orbit interaction
** in the K-point. Setting up a ramp potential of rather huge amplitudes
** (1000 Ry/20A) has no effect on the splitting at all.
** I have not found relevant discussion in mailing list. Therefore, I would
** like to share my problem with you.
**
** The graphene sheet has been placed (i) in the quarter of the unit cell
** width (z=0.25) and complex calculations have
** run and; (ii) the sheet has been positioned in the origin (z=0) and real
** calculations have run with modified ramp
** potential in eramps.f within lapw0. The results we have obtained are
** almost the same - no change in the splitting.
**
** My question is:
** Is the present implementation of the external electric field suitable
** for monoatomic slab structures including
** spin-orbit coupling interaction?
**
** Many thanks,
** Martin Gmitra*
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[Wien] inversion symmetry in the slab

[Martin Gmitra]

Hi Oleg,

I would move an atom at one of your surfaces in direction perpendicular to
the surface (I guess you need inversion asymmetry perpendicular
to the surface). Generate symmetries and input density (init_lapw) and
before
starting the SCF calculations move the corresponding atom back to its
original
position and regenerate density (x dstart -c).

Best,
Martin



On Fri, Oct 3, 2008 at 12:27 PM, Oleg Artamonov arto at mail.nnz.ru wrote:

 Dear Wien2k users,

 I am calculating a 7-layer slab of W(110). What is the best way to remove
 the inversion symmetry from my structure?

 Thank you,
Oleg Artamonov


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 Wien at zeus.theochem.tuwien.ac.at
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[Wien] A question about unit of electric field in in0

[Martin Gmitra]

Dear Prof. Blaha,

According to WIEN2k v09.1 and v08.3, if the EFIELD variable in
case.in0 is set to 1.0,
then difference of total potential (I generated it using lapw5 ATU VAL
options) with
EFIELD=1.0 and without EFIELD line, shows up a zig-zag variation in a
unit cell from
0.5 to -0.5 (for analytic triangular ramp). My case.in0 is asking 40
Fourier coeficients
for analytical triangular ramp:
---
TOT   13(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
R2V  IFFT  (R2V)
  30  30 2431.00min IFFT-parameters, enhancement factor
40  1.0
---

Am I right that the electric field, let say at z=0.25c, is then equal to
2 EFIELD/c (where c is the lattice constant along z-direction) ?

Does it not mean that in your previous discussion from May 23, 2008, please
see below, the value of the electric field is two times the 173 kV/nm and
not four times? What have you meant by the external potential of 100mRy
in your PRB 63, 165205 (2001)?


With the best regards,
Martin Gmitra
 
wien%40zeus.theochem.tuwien.ac.at?Subject=%5BWien%5D%20A%20question%20about%20unit%20of%20electric%20field%20in%20in0In-Reply-To=1211472633.9101.48.camel%40zhao

*Fri May 23 08:29:30 CEST 2008*

You must multiply by 4 ! (because field varies from +100 to -100 and
since it is a zig-zag, it varies in half the period)

zhao schrieb:

* Dear Prof. P. Blaha,
**
** In your paper, PRB-63-165205(2001), you say that external potential
** 100mRy corresponds to 700 kV/mm. When I tried to get this unit
** transformation, I was confused by something. The following is my
** problem.
** --
** c=8*sqrt(3)*a0
** a0=5.65 Angs
** Efield= 0.1Ry/c=0.1*13.6V/(8*sqrt(3)*a0)= 173 kV/mm
** --
**
** I cannot get 700 kV/mm. Can you tell me what's wrong with myself?
** Thank you very much.
**
**
**
** Best wishes,
**
** Sincerely,
** Yong-Hong Zhao*
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[Wien] One more question to the previous mailing list hint: A question about unit of electric field in in0

[Martin Gmitra]

Dear prof. Blaha,

I found that the EFIELD variable in case.in0 (WIEN2k v09.1  v08.3) produces
an analytic
triangular ramp 'zig-zag' variation of an external potential that varies
from +EFIELD/2 to
-EFIELD/2 within a unit cell.

Am I right that the electric field is then equal to 2 EFIELD/c (where c is
the lattice constant
along z-direction) ?

Does it not mean that in your previous discussion from May 23, 2008, please
see below,
the values of the electric field is two times the 173 kV/mm and not four
times?

With the best regards,
Martin Gmitra


Fri May 23 08:29:30 CEST 2008

You must multiply by 4 ! (because field varies from +100 to -100 and
since it is a zig-zag, it varies in half the period)

zhao schrieb:

 Dear Prof. P. Blaha,

 In your paper, PRB-63-165205(2001), you say that external potential
 100mRy corresponds to 700 kV/mm. When I tried to get this unit
 transformation, I was confused by something. The following is my
 problem.
 --
 c=8*sqrt(3)*a0
 a0=5.65 Angs
 Efield= 0.1Ry/c=0.1*13.6V/(8*sqrt(3)*a0)= 173 kV/mm
 --

 I cannot get 700 kV/mm. Can you tell me what's wrong with myself?
 Thank you very much.


 Best wishes,

 Sincerely,
 Yong-Hong Zhao
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[Wien] density matrix normalization - expectation spin value

[Martin Gmitra]

Dear Wien2k users,

We are interested in calculation of expectation value of spin for a state |n,k,
where n is the band index and k is the wave vector. For this purpose we have
slightly modified lapwdm program. The problem we are encountering is that the
expectation value of z-component of Pauli matrix (sigma_z) is not equal one.
Let us assume for simplicity spin-up state |n,k and no spin-orbit coupling.
The expectation value for sigma_z we calculate as

sum_a ( rho_{n,k,a} sigma_z ) not= 1  (it is smaller then 1, typical
range 0.6-0.9)

where sum_a is the summation over atoms in unit cell.

1. Why we do not obtain for the state |n,k expectation value equal one?
It is rather obvious that in this example n,k| sigma_z |n,k =1.

2. What is the density matrix normalization in this case?

rho_{n,k,a} is in this simple example 2x2 matrix having only up-up component,
which is given as Trace in orbital subspaces (sum for L=0,1,2,3) of given state
|n,k.

Many thanks in advance,
Martin

[We are running Wien2k v9.1]

[Wien] density matrix normalization - expectation spin value

[Martin Gmitra]

Hi Robert,
Is there a way to include this somehow?
Thanks,
Martin


On Thu, Feb 4, 2010 at 9:44 AM, Robert Laskowski 
rolask at theochem.tuwien.ac.at wrote:

 Hi,
 you are missing interstitial contribution.

 regards

 On Thursday 04 February 2010 09:36:53 Martin Gmitra wrote:
  Dear Wien2k users,
 
  We are interested in calculation of expectation value of spin for a state
 |n,k,
  where n is the band index and k is the wave vector. For this purpose we
 have
  slightly modified lapwdm program. The problem we are encountering is that
 the
  expectation value of z-component of Pauli matrix (sigma_z) is not equal
 one.
  Let us assume for simplicity spin-up state |n,k and no spin-orbit
 coupling.
  The expectation value for sigma_z we calculate as
 
  sum_a ( rho_{n,k,a} sigma_z ) not= 1  (it is smaller then 1, typical
  range 0.6-0.9)
 
  where sum_a is the summation over atoms in unit cell.
 
  1. Why we do not obtain for the state |n,k expectation value equal one?
  It is rather obvious that in this example n,k| sigma_z |n,k =1.
 
  2. What is the density matrix normalization in this case?
 
  rho_{n,k,a} is in this simple example 2x2 matrix having only up-up
 component,
  which is given as Trace in orbital subspaces (sum for L=0,1,2,3) of given
 state
  |n,k.
 
  Many thanks in advance,
  Martin
 
  [We are running Wien2k v9.1]
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 --
 Dr Robert Laskowski

 Vienna University of Technology,
 Institute of Materials Chemistry,
 Getreidemarkt 9/165-TC, A-1060 Vienna

 tel. +43 1 58801 15675
 Fax  +43 1 58801 15698
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[Wien] graphene

[Martin Gmitra]

Hi Zahra,

The following structure file worked fine for me with a zero gap up to
the numerical
precision of 1 micro eV having 33x33 K-points in the irreducible wedge.

Martin




graphene
H   LATTICE,NONEQUIV.ATOMS:  1 183 P6mm
 RELA
  4.647806  4.647806 37.794538 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 2  ISPLIT= 4
  -1: X=0. Y=0. Z=0.
C  NPT=  781  R0=0.0001 RMT=   1.33  Z:  6.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS




2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 dear Robert I am a new user,
 I think I cannot understand your question.
 In fact I have to have no gap because graphene is a zero gap.
 I know that I gave 1000 points for the k-points. If I have to copy and send
 a special file let me know.
 thank you.

 
 From: Robert Laskowski rolask at theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Mon, June 27, 2011 10:53:23 AM
 Subject: Re: [Wien] graphene

 What is your k-sampling. Does it contain the k-point at which you expect the
 gap?

 regards

 Robert Laskowski

 On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
 hi every body,
 I am running wien version 2009 on a machine of type yyy with
 operating system linux redhat, fortran compiler ifort and math libraries
 mkl. I am working on graphene, with wien2k. before this I did worked with
 siesta which worked with psodo potential and I got the exact results. but
 by Wien I have some problems in my results. Graphene have zero gap but
 Wien results doesn`t show it. Can any body helps me.

 I am using this struct
 graphene
 CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm
? ? ? ? ? ? ? RELA
? 4.667625? 8.084564? 37.831246? ? 90.00 90.00
 90.00

 ATOM? -1: X=0.5000 Y=0.16665000 Z=0.
? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8
? ? ? -1: X=0.5000 Y=0.83335000 Z=0.
 C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0
 LOCAL ROT MATRIX:? ? 0.000 1.000 0.000
? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000
? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000
? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS
? 1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 1
 -1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 2
 -1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 3
? 1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 4
 -1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 5
? 1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 6
? 1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 7
 -1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 8

 --
 Dr Robert Laskowski
 Vienna University of Technology, Institute of Materials Chemistry,
 Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
 tel. +43 1 58801 15675? ? ? ? ? ? ? Fax? +43 1 58801 15698
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] graphene

[Martin Gmitra]

Hi Zahra,
I think it was because of the symmetry you have used (CXY instead of
the hexagonal H).
Best,
Martin


2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 Dear Martin
 I used the? struct that you had sent and I got a very good results,
 Can you tell me what was my fault.
 Thank you.

 
 From: Zahra Talebi talebi_z2011 at yahoo.com
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Tue, June 28, 2011 10:06:59 AM
 Subject: Re: [Wien] graphene

 thanks so much dear Martin,
 I will use struct. and see the result. to get the same results as I got with
 running the Siesta which worked with psodo potential.
 thanks again



 
 From: Martin Gmitra martin.gmitra at gmail.com
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Tue, June 28, 2011 9:57:12 AM
 Subject: Re: [Wien] graphene

 Hi Zahra,

 The following structure file worked fine for me with a zero gap up to
 the numerical
 precision of 1 micro eV having 33x33 K-points in the irreducible wedge.

 Martin


 

 graphene
 H? LATTICE,NONEQUIV.ATOMS:? 1 183 P6mm
 ? ? ? ? ? ? RELA
 ? 4.647806? 4.647806 37.794538 90.00 90.00120.00
 ATOM? -1: X=0. Y=0. Z=0.
 ? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 4
 ? ? ? -1: X=0. Y=0. Z=0.
 C? ? ? ? ? NPT=? 781? R0=0.0001 RMT=? 1.33? ? ? Z:? 6.0
 LOCAL ROT MATRIX:? ? 1.000 0.000 0.000
 ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000
 ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000
 ? 0? ? ? NUMBER OF SYMMETRY OPERATIONS

 


 2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com:
 dear Robert I am a new user,
 I think I cannot understand your question.
 In fact I have to have no gap because graphene is a zero gap.
 I know that I gave 1000 points for the k-points. If I have to copy and
 send
 a special file let me know.
 thank you.

 
 From: Robert Laskowski rolask at theochem.tuwien.ac.at
 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
 Sent: Mon, June 27, 2011 10:53:23 AM
 Subject: Re: [Wien] graphene

 What is your k-sampling. Does it contain the k-point at which you expect
 the
 gap?

 regards

 Robert Laskowski

 On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
 hi every body,
 I am running wien version 2009 on a machine of type yyy with
 operating system linux redhat, fortran compiler ifort and math libraries
 mkl. I am working on graphene, with wien2k. before this I did worked with
 siesta which worked with psodo potential and I got the exact results. but
 by Wien I have some problems in my results. Graphene have zero gap but
 Wien results doesn`t show it. Can any body helps me.

 I am using this struct
 graphene
 CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm
? ? ? ? ? ? ? RELA
? 4.667625? 8.084564? 37.831246? ? 90.00 90.00
 90.00

 ATOM? -1: X=0.5000 Y=0.16665000 Z=0.
? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8
? ? ? -1: X=0.5000 Y=0.83335000 Z=0.
 C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0
 LOCAL ROT MATRIX:? ? 0.000 1.000 0.000
? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000
? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000
? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS
? 1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 1
 -1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 2
 -1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 3
? 1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 4
 -1 0 0 0.
? 0-1 0 0.
? 0 0-1 0.
? ? ? ? 5
? 1 0 0 0.
? 0 1 0 0.
? 0 0-1 0.
? ? ? ? 6
? 1 0 0 0.
? 0-1 0 0.
? 0 0 1 0.
? ? ? ? 7
 -1 0 0 0.
? 0 1 0 0.
? 0 0 1 0.
? ? ? ? 8

 --
 Dr Robert Laskowski
 Vienna University of Technology, Institute of Materials Chemistry,
 Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
 tel. +43 1 58801 15675? ? ? ? ? ? ? Fax? +43 1 58801 15698
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


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 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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 Wien at zeus.theochem.tuwien.ac.at
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[Wien] Perdew Zunger :: self-interaction correction for band gap improvement?

[Martin Gmitra]

Dear Wien2k users,

Is there within the package implemented self-interaction correction
for improvement of band gaps
in semiconductors, e.g. GaAs, Si, by means of Perdew  Zunger PRB 23,
5048 (1981)?

We are seeking a cheaper alternative to the MBJ to study bigger
systems. What would you
recommend?

Best regards,
Martin Gmitra

[Wien] run_bandplothf problem crash for HF

[Martin Gmitra]

Dear Wien2k users,

I am running spin-polarized calculations using YS-PBE0 with the latest
Wien2k release v13. Self-consistent calculations run smooth on 4 cores. For
the band calculations I asked 10 cores (.machines modified) invoking

run_bandplothf -p -up -redklist -qtl

Here is list of :log
Mon Jul 15 21:53:14 CEST 2013 (x) lapw1 -band -up -p
Tue Jul 16 00:53:26 CEST 2013 (x) hf -band -up -p -redklist
Tue Jul 16 00:53:37 CEST 2013 (x) sumhfpara -c -up -band -d
Tue Jul 16 00:53:37 CEST 2013 (x) lapw2 -hf -band -up -qtl

After successful  lapw1 -band -up -p there is the following std output
(repeated 10 times, giving here non redundant info)

Bareword up not allowed while strict subs in use at (eval 1) line 1.
Bareword case not allowed while strict subs in use at (eval 1) line 1.
Bareword klist_band not allowed while strict subs in use at (eval 1)
line 1.
running HF in parallel mode
[1] 4791
OPEN FAILED
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] )   ...
  localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_1 STATUS:
old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

. . .
  localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_10 STATUS:
old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

Should not file id 16 uphf_*.def files (see uphf_1.def below) contain
case.klist_band_1 or x_lapw script create corresponding case.klist_* files?

 4,'case.inhf',   'old','formatted',0
 5,'case.in0','old','formatted',0
 6,'case.outputhfup_1',  'unknown','formatted',0
 7,'case.clmsum', 'old','formatted',0
 8,'case.clmup','unknown','formatted',0
 9,'case.in1c',  'old','formatted',0
10,'case.vectorup_1','old','unformatted',9000
11,'case.vectorhfup_old','old','unformatted',9000
12,'case.vectorhfup_1',  'unknown','unformatted',9000
14,'case.r2v_grr','old','formatted',0
15,'case.klist_fbz',  'old','formatted',0
16,'case.klist_1',  'old','formatted',0
17,'case.outputkgenhf',   'old','formatted',0
19,'case.clmcorup','old','formatted',0
20,'case.struct', 'old','formatted',0
21,'case.scfhfup_1', 'unknown','formatted',0
26,'case.weighhfup',   'old','unformatted',0
28,'case.inc','old','formatted',0
29,'case.corewfup','old','formatted',0
31,'case.energyhfup_1',   'unknown','formatted',0
32,'case.vspup',   'old','formatted',0
33,'case.vspup_old', 'old','formatted',0
40,'case.klist_band_1'   ,'unknown','formatted',0
45,'case.para' ,'unknown','formatted',0
46,'case.klist_rfbz'   ,'unknown','formatted',0


Best regards,
Martin Gmitra
Uni Regensburg
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[Wien] MPI setup on a multicore maschine

[Martin Gmitra]

Dear Wien2k users,

We are running recent version of Wien2k v13.1 in k-point
parallelization. To perform
screened HF we believe that MPI parallelization would speed up our calculations.
The calculations are intended for test reasons to be run on a local
multicore maschine.

Our .machines file looks like:
lapw0:localhost:4
1:localhost:4
2:localhost:4
hf:localhost:4
granularity:1

Invoking x lapw0 -p
starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013
 .machine0 : 4 processors
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w

run lapw0 in parallel while
x lapw1 -up -c -p
starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013
-  starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013
running LAPW1 in parallel mode (using .machines)
Granularity set to 1
Extrafine unset
@: Expression Syntax.
0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w
error: command   /temp_local/CODES/WIEN2k_v13_mpi/lapw1cpara -up -c
uplapw1.def   failed

The parallel_options file looks like:
setenv TASKSET no
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1

Before starting the tests we load all libs from intel compiler sets WIENROOT and
export TASKSET=no
export USE_REMOTE=0
export MPI_REMOTE=0
export WIEN_GRANULARITY=1
export WIEN_MPIRUN=mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

Do you have any idea while lapw1 does not start?
Many thanks in advance,

Martin Gmitra
Uni Regensburg
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Re: [Wien] MPI setup on a multicore maschine

[Martin Gmitra]

Dear all,

Thanks for replays. In the machine there is no problem to run k-point
parallelized calculations.

The .machines file for the MPI run has the form:
lapw0:localhost:4
1:localhost:4
2:localhost:4
hf:localhost:4
granularity:1


It is a Debian system with sym link /bin/csh - /etc/alternatives/csh
dpkg -l csh gives
ii  csh  20070713-2
   Shell with C-like syntax, standard login shell on BSD
systems


I tried to replace csh by tcsh in header of lapw1para script:
#!/bin/csh -f by #!/bin/tcsh -f
but there is the same error: @: Expression Syntax.
The tcsh version:
tcsh 6.17.02 (Astron) 2010-05-12 (x86_64-unknown-linux) options
wide,nls,dl,al,kan,rh,nd,color,filec


Mine problem is between the lines 266-277 in lapw1para script:

set i = 1
set sumn = 0
while ($i = $#weigh)
@ weigh[$i] *= $klist
@ weigh[$i] /= $sumw
@ weigh[$i] /= $granularity
if ($weigh[$i] == 0 ) then
@  weigh[$i] ++  # oops, we divided by too big a number
endif
@ sumn += $weigh[$i]
@ i ++
end

Thanks in advance for any suggestion,
Martin Gmitra
Uni Regensburg


On Wed, Oct 23, 2013 at 7:51 AM, Peter Blaha
pbl...@theochem.tuwien.ac.at wrote:
 Wrong syntax. You need a speed parameter. But of course, the speed should
 be
 the same for shared memory:


 1:localhost:4
 1:localhost:4

 Am 22.10.2013 18:42, schrieb Oliver Albertini:

 If the jobs are all on the same localhost, then they should all be set up
 with the same speed:

 lapw0:localhost:4
 localhost:4
 localhost:4
 granularity:1


 On Tue, Oct 22, 2013 at 2:21 AM, t...@theochem.tuwien.ac.at
 mailto:t...@theochem.tuwien.ac.at wrote:

 Hi,

 I don't know what is the problem, but I can just say that
 in .machines there is no line specific for the HF module.
 If lapw1 and lapw2 are run in parallel, then this will be the same for
 hf.

 F. Tran


 On Tue, 22 Oct 2013, Martin Gmitra wrote:

 Dear Wien2k users,

 We are running recent version of Wien2k v13.1 in k-point
 parallelization. To perform
 screened HF we believe that MPI parallelization would speed up our
 calculations.
 The calculations are intended for test reasons to be run on a
 local
 multicore maschine.

 Our .machines file looks like:
 lapw0:localhost:4
 1:localhost:4
 2:localhost:4
 hf:localhost:4
 granularity:1

 Invoking x lapw0 -p
 starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013
  .machine0 : 4 processors
 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
 58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w

 run lapw0 in parallel while
 x lapw1 -up -c -p
 starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013
 -  starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013
 running LAPW1 in parallel mode (using .machines)
 Granularity set to 1
 Extrafine unset
 @: Expression Syntax.
 0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w
 error: command   /temp_local/CODES/WIEN2k_v13___mpi/lapw1cpara -up
 -c

 uplapw1.def   failed

 The parallel_options file looks like:
 setenv TASKSET no
 setenv USE_REMOTE 0
 setenv MPI_REMOTE 0
 setenv WIEN_GRANULARITY 1

 Before starting the tests we load all libs from intel compiler
 sets WIENROOT and
 export TASKSET=no
 export USE_REMOTE=0
 export MPI_REMOTE=0
 export WIEN_GRANULARITY=1
 export WIEN_MPIRUN=mpirun -np _NP_ -machinefile _HOSTS_
 _EXEC_

 Do you have any idea while lapw1 does not start?
 Many thanks in advance,

 Martin Gmitra
 Uni Regensburg
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[Wien] Exchange-correlation energy

[Martin Gmitra]

Dear Wien2k users,

Some time ago there was discussed topic about xc energy
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01719.html.
Since then Wien2k has KVC flag allowing to print :EXC contribution to
the total energy. Could you please navigate me how:

1. one gets separate exchange and correlation contributions?

2. to get the separate contributions orbital resolved for each atom in the cell?

3. to get the xc contributions in a particular region (say cylinder =
including part of interstitial and muffin-tins) of the cell?

I would like to do it for PBE (option 13).
Thanks in advance for help.
Martin Gmitra
Uni Regensburg
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[Wien] convergence problem :: runsp_c_lapw

[Martin Gmitra]

Dear Wien2k users,

I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so
-eece
My problem is two fold:

(i) SCF calculations successfully converged for thin films (9 atomic units)
and bulk systems. I do have a problem to converge a thicker film (11 atomic
units) even TEMP broadening of 0.02 is used. The observations after 800
iterations are following:

(1) fermi energy is jumping (roughly) between two values
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3682855520
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7779431003
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.3683943150
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505
:FER  : F E R M I - ENERGY(FERMI-SM.)=  -0.7767634505

(2) charge distance non uniformly oscillates between 0.1 and 0.001
:DIS  :  CHARGE DISTANCE   ( 1.1067771 for atom4 spin 1)
 0.1064425
:DIS  :  CHARGE DISTANCE   ( 0.0059078 for atom6 spin 1)
 0.0013328
:DIS  :  CHARGE DISTANCE   ( 0.0092322 for atom6 spin 1)
 0.0015769
:DIS  :  CHARGE DISTANCE   ( 0.0092664 for atom6 spin 1)
 0.0015106
:DIS  :  CHARGE DISTANCE   ( 0.5478509 for atom4 spin 1)
 0.0466613
:DIS  :  CHARGE DISTANCE   ( 0.0078766 for atom6 spin 1)
 0.0014700
:DIS  :  CHARGE DISTANCE   ( 0.9814094 for atom4 spin 1)
 0.0939173
:DIS  :  CHARGE DISTANCE   ( 0.0070829 for atom6 spin 1)
 0.0015672
:DIS  :  CHARGE DISTANCE   ( 0.0411319 for atom4 spin 2)
 0.0053433
:DIS  :  CHARGE DISTANCE   ( 0.0072009 for atom6 spin 1)
 0.0014308
:DIS  :  CHARGE DISTANCE   ( 0.1357701 for atom4 spin 2)
 0.0150618

(3) magnetic moments are zero within spheres whereas there is
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =-0.00010
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =   -0.3

(4) my case.inm
BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.005   mixing FACTOR for BROYD/PRATT scheme
1.00  1.00  PW and CLM-scaling factors
  8 idum, HISTORY

:MIX  :   MSEC3  REGULARIZATION: 2.50E-04  GREED: 0.005  Newton 1.000
with PRATT after 100 iterations
MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.005

Do you have any hints how to converge the calculations?

(ii) I am running the calculations with version 12.1. The runsp_c_lapw
script has been updated (debugged) in version 13.1 but SCF diverges in my
cases (thin and thicker films).

Does anybody experience similar problem?

Best regards,
Martin Gmitra
Uni Regensburg
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[Wien] QTL bands structure with SOC :: lost orbital character

[Martin Gmitra]

Dear wien2k users,

I am doing calculations (v13.1) of band structure characters with SOC for
MoS2 (x lapw2 -so -band -qtl). I have found that the lower valence band
split due to spin-orbit coupling has very tiny fat balls for all the atoms
and orbitals. What would be (physical) reason for loosing orbital
character? I am attaching plot of the valence bands.

Best regards,
Martin Gmitra
Uni Regensburg
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[Wien] How to subtract a particular orbital character from a valence electronic density?

[Martin Gmitra]

Dear Wien2k users,

I would like to plot valence density (lapw5) in a narrow energy window
around Fermi level (calculated by lapw2 -all flag) to which I would
like to subtract specific atomic orbital character. Say that the
density can be expressed as a combination (due to hybridization) of
atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the
coefficients A(r), B(r), C(r), ... reflect hybridization. My case
would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs
from modifying case.inst (lstart -sigma flag) and subtracting
case.sigma.

It looks like to dig in QTL files or can you provide another solution
or hint how to start?

Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] How to subtract a particular orbital character from a valence electronic density?

[Martin Gmitra]

Dear all,

Thanks for your replays. The system we study is a
semiconductor/ferromagnet heterostructure (slab) with spin-orbit and
spin-polarization included. We think that separation of d and s
orbital contribution to the electronic (density of) states around
Fermi level would help us to understand difference in FMR and lateral
transport experiments. The experiments are differently sensitive to
the two-fold and four-fold symmetry of the system as the number of the
ferromagnet layers grows. We think that the experiments are
differently sensitive to the d and s electrons.

The slab contains many electrons therefore wannierization might be
rather difficult task (thanks to Ellias). The case.sigma subtraction
simply removes symmetric say d orbitals while the quantity of interest
Integral[rho(x,y,z) - rho(y,x,z)]dxdy remains untouched (thanks for
hints to prof. Blaha). The s*d density separation is in our case
crucial, therefore I guess, we can not play with the LM components
(thanks for suggestion to prof. Marks). The other suggestion going
through the lapw2/qtl and patching it to the filvec is not clear for
me. I think that a possible way would be to do an LM decomposition of
the (selected) partial charges and write them to case.clmval. I see in
the code that similar information is stored in help files, or?

Best,
Martin
Uni Regensburg


On Tue, Jul 22, 2014 at 1:25 PM, Peter Blaha
pbl...@theochem.tuwien.ac.at wrote:
 I'm not really sure what the purpose of this exercise should be, but anyway:

 x lapw2 -all e1 e2

 check case.output2 (case.scf2) the :QTLxxx lines, which list the partial
 charges of s,p,d,.. like charge.

 Suppose you find on atom 1 0.55 d-charge and want to subtract this from
 your density in lapw5, then edit case.inst, put P and an occupation of
 0.55 into the d-line of the first atom and produce the case.sigma file.

 A difference density plot using lapw5 will show the valence density of the
 selected energy region  minus an atomic d-density of the first atom
 (assuming an occupation of 0.55 electrons).

 Note, however, that the 0.55 d-electrons of case.scf2 are only inside the
 atomic sphere, while the input 0.55 in case.inst is the total occupation.
 You would have to look into case.outputst and find out how many d-electrons
 are within the sphere. While this difference is small for localized 3d
 electrons (and large spheres), it will not work at all for delocalized
 densities of eg. 4s character, 

 Therefore my doubts that such a plot will really give you an interpretable
 information. Hybridization is found from partial charges, eg. from partial
 DOS or directly from case.scf2.


 Am 21.07.2014 15:40, schrieb Martin Gmitra:

 Dear Wien2k users,

 I would like to plot valence density (lapw5) in a narrow energy window
 around Fermi level (calculated by lapw2 -all flag) to which I would
 like to subtract specific atomic orbital character. Say that the
 density can be expressed as a combination (due to hybridization) of
 atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the
 coefficients A(r), B(r), C(r), ... reflect hybridization. My case
 would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs
 from modifying case.inst (lstart -sigma flag) and subtracting
 case.sigma.

 It looks like to dig in QTL files or can you provide another solution
 or hint how to start?

 Best regards,
 Martin Gmitra
 Uni Regensburg
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 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671

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[Wien] mBJ usability and relevance for semiconductor/metal heterostructures?

[Martin Gmitra]

Dear Wien2k users,

I would like to ask you to share your opinion about relevance of mBJ
potential used in study of semiconductor/metal heterostructures. The
question would be -- How should be fixed value of the c parameter?

In case of a supercell (.../SC/M/...) approach (no vacuum) should one
consider a bulk semiconductor value for the c?

What consider for the c in case of a slab ( .../SC/M/vacuum/...)?

Best regards,
Martin Gmitra
Uni Regensburg
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[Wien] why hexagonal goes to monoclinic C-base or triclinic within initialization?

[Martin Gmitra]

Dear Wien2k users,

I am wondering why sgroup transfers input hexagonal system (see attachment
or below a part of the slab that reduces symmetry in Wien2k) within
initialization process to monoclinic B-base centered one while symmetry
finds 6 symmetry operations for the original hexagonal system. If I reduce
multiplicity of the atoms (to 27) the initialization goes with triclinic (P
90 90 120) and one operation symmetry. I have transferred the structure
from plane wave calculations using Quantum Espresso code where the system
is treated as hexagonal with 6 symmetry operations.

Do you have an idea why Wien2k does not treat the system as hexagonal?

Best regards,
Martin Gmitra, Uni Regensburg

H   LATTICE,NONEQUIV. ATOMS  9
MODE OF CALC=RELA unit=
 18.064563 18.064563 37.794523 90.00 90.00120.00
ATOM   1: X=0.11107924 Y=0.22215827 Z=0.24924470
  MULT= 3  ISPLIT= 8
ATOM   1: X=0.11107924 Y=0.88892053 Z=0.24924470
ATOM   1: X=0.77784149 Y=0.88892053 Z=0.24924470
Mo NPT=  781  R0=0.1000 RMT=2.4161   Z: 42.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.22214961 Y=0.11107481 Z=0.32975565
  MULT= 3  ISPLIT= 8
ATOM   2: X=0.88892486 Y=0.11107481 Z=0.32975565
ATOM   2: X=0.88892486 Y=0.77785005 Z=0.32975565
S  NPT=  781  R0=0.0001 RMT=2.0975   Z: 16.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   3: X=0.22234728 Y=0.7364 Z=0.16891605
  MULT= 3  ISPLIT= 8
ATOM   3: X=0.2603 Y=0.7364 Z=0.16891605
ATOM   3: X=0.2603 Y=0.77765239 Z=0.16891605
S  NPT=  781  R0=0.0001 RMT=2.0969   Z: 16.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   4: X=0.3301 Y=0.1629 Z=0.24939272
  MULT= 3  ISPLIT= 8
ATOM   4: X=0.8348 Y=0.1629 Z=0.24939272
ATOM   4: X=0.8348 Y=0.6676 Z=0.24939272
Mo NPT=  781  R0=0.1000 RMT=2.4196   Z: 42.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   5: X=0.55534152 Y=0.11068338 Z=0.32969156
  MULT= 3  ISPLIT= 8
ATOM   5: X=0.55534152 Y=0.44465814 Z=0.32969156
ATOM   5: X=0.88931628 Y=0.44465814 Z=0.32969156
S  NPT=  781  R0=0.0001 RMT=2.0976   Z: 16.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   6: X=0.55573535 Y=0.11147104 Z=0.16887573
  MULT= 3  ISPLIT= 8
ATOM   6: X=0.55573535 Y=0.44426431 Z=0.16887573
ATOM   6: X=0.88852863 Y=0.44426431 Z=0.16887573
S  NPT=  781  R0=0.0001 RMT=2.0962   Z: 16.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   7: X=0.11106993 Y=0.3475 Z=0.24900148
  MULT= 3  ISPLIT= 8
ATOM   7: X=0.6502 Y=0.3475 Z=0.24900148
ATOM   7: X=0.6502 Y=0.88892983 Z=0.24900148
Mo NPT=  781  R0=0.1000 RMT=2.4161   Z: 42.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   8: X=0.22237477 Y=0.44474987 Z=0.32919385
  MULT= 3  ISPLIT= 8
ATOM   8: X=0.22237477 Y=0.77762490 Z=0.32919385
ATOM   8: X=0.55524980 Y=0.77762490 Z=0.32919385
S  NPT=  781  R0=0.0001 RMT=2.0944   Z: 16.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   9: X=0.22210430 Y=0.44420894 Z=0.16867867
  MULT= 3  ISPLIT= 8
ATOM   9: X=0.22210430 Y=0.77789536 Z=0.16867867
ATOM   9: X=0.55579073 Y=0.77789536 Z=0.16867867
S  NPT=  781  R0=0.0001 RMT=2.0975   Z: 16.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS


case.struct
Description: Binary data
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[Wien] Is it possible artificially shift Fermi level for optical calculations?

[Martin Gmitra]

Dear Wien2k users,

I am dealing with a slab system having a significant dipole moment.
Therefore, there is a Fermi level offset. I would like to calculate
optical properties of the system while I need to artificially shift
Fermi level. Do you have an idea how to do that?

Best regards,
Martin Gmitra, Uni Regensburg
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Re: [Wien] Is it possible artificially shift Fermi level for optical calculations?

[Martin Gmitra]

My system is a metal, and should be a semimetal (it is graphene on a
semiconduncting surface). Wien2k gives hole doping of graphene. Once a
dipole correction would be included (cross-checked in Quantum
Espresso), the Fermi level should lie at the Dirac point. From there
came my question about shifting of the Fermi level. The Fermi level in
fact determines which transitions from occupied to unoccupied states
take place.

Best regards,
Martin Gmitra

On Tue, Nov 11, 2014 at 9:48 AM, Peter Blaha
pbl...@theochem.tuwien.ac.at wrote:
 I'm not sure I understand. How should EF affect your calculation of optics ?

 Is this a metal or an insulator ?

 If you want a bigger gap you can use a scissors-shift in case.inkram.



 On 11/10/2014 06:28 PM, Martin Gmitra wrote:

 Dear Wien2k users,

 I am dealing with a slab system having a significant dipole moment.
 Therefore, there is a Fermi level offset. I would like to calculate
 optical properties of the system while I need to artificially shift
 Fermi level. Do you have an idea how to do that?

 Best regards,
 Martin Gmitra, Uni Regensburg
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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
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[Wien] how to increase precision of calculations?

[Martin Gmitra]

Dear Wien2k users,

We are calculating spin-orbit coupling splitting of valence band in
wurtzite GaAs using mBJ. Since we are interested in a fine structure
close to Gamma point, we need to achieve sufficient accuracy. I am
attaching a plot of the valence band spin-orbit coupling splitting
(divided by the amplitude of k) as a function of k from the Gamma
point (k=0). As you can see, the splitting is sensitive to RKmax and
it does not look like it is going to converge. What bothers me in
addition, is the step in the curves around 0.003 which can not be
healed by increasing RKmax (a smooth behavior as close as possible to
the Gamma point is desired result). I would like to add that
increasing k-mesh density does not affect the results as well as
increasing IFFT factor or reducing RMTs.

Do you have any suggestions?
Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] how to increase precision of calculations?

[Martin Gmitra]

Hi Fabien,

Thanks for your reply and suggestions. I went with RKmax up to 12Ry
and it turned out that 11 and 12 should be okay, since the splitting
starts to oscillate (change in the increasing trend with increased
RKmax). Concerning the non smooth behavior of the curve I did several
test calculations playing around with the input parameters and none of
the changes have brought desired healing of the step close to 0.003. I
am attaching plots to the attachment.

If there are any hints, please let me know.
Best regards,
Martin Gmitra
Uni Regensburg


On Sun, Nov 30, 2014 at 12:02 AM,  t...@theochem.tuwien.ac.at wrote:
 Actually, the most important is maybe the number of bands calculated
 by lapw1 which are used for the 2nd variational procedure for the
 spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or even
 more) should be tried.

 F. Tran


 On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote:

 Hi,
 For the convergence, I suggest to increase RKmax further. RKmax=8 is
 (very) good, but also not fully converged usually. Going up to
 RKmax=10 makes sense.

 It's difficult to say for the step at 0.003. Maybe the k-mesh is still
 not dense enough. An increase of GMAX (12 - 18) in case.in2 is worth to
 try.

 F. Tran

 On Sat, 29 Nov 2014, Martin Gmitra wrote:

 Dear Wien2k users,

 We are calculating spin-orbit coupling splitting of valence band in
 wurtzite GaAs using mBJ. Since we are interested in a fine structure
 close to Gamma point, we need to achieve sufficient accuracy. I am
 attaching a plot of the valence band spin-orbit coupling splitting
 (divided by the amplitude of k) as a function of k from the Gamma
 point (k=0). As you can see, the splitting is sensitive to RKmax and
 it does not look like it is going to converge. What bothers me in
 addition, is the step in the curves around 0.003 which can not be
 healed by increasing RKmax (a smooth behavior as close as possible to
 the Gamma point is desired result). I would like to add that
 increasing k-mesh density does not affect the results as well as
 increasing IFFT factor or reducing RMTs.

 Do you have any suggestions?
 Best regards,
 Martin Gmitra
 Uni Regensburg


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Re: [Wien] how to increase precision of calculations?

[Martin Gmitra]

Dear Stefaan,

Yes, I have increased the Emax parameter to 18 Ry, see blue curve in
right plot. Indeed, it is one of the most important parameters.

Best,
Martin


On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier
stefaan.cotten...@ugent.be wrote:

 Thanks for your reply and suggestions. I went with RKmax up to 12Ry
 and it turned out that 11 and 12 should be okay, since the splitting
 starts to oscillate (change in the increasing trend with increased
 RKmax). Concerning the non smooth behavior of the curve I did several
 test calculations playing around with the input parameters and none of
 the changes have brought desired healing of the step close to 0.003. I
 am attaching plots to the attachment.


 From your mail, it's not clear whether or not you tried to increase Emax, as
 Fabien suggested. This is specified in the last line of case.in1, and is
 different from RKmax which is at the top of that file. For spin-orbit
 effects, this is the most important precision-determining feature.

 Stefaan



 On Sun, Nov 30, 2014 at 12:02 AM,  t...@theochem.tuwien.ac.at wrote:



 Actually, the most important is maybe the number of bands calculated
 by lapw1 which are used for the 2nd variational procedure for the
 spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or
 even
 more) should be tried.

 F. Tran


 On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote:

 Hi,
 For the convergence, I suggest to increase RKmax further. RKmax=8 is
 (very) good, but also not fully converged usually. Going up to
 RKmax=10 makes sense.

 It's difficult to say for the step at 0.003. Maybe the k-mesh is still
 not dense enough. An increase of GMAX (12 - 18) in case.in2 is worth to
 try.

 F. Tran

 On Sat, 29 Nov 2014, Martin Gmitra wrote:

 Dear Wien2k users,

 We are calculating spin-orbit coupling splitting of valence band in
 wurtzite GaAs using mBJ. Since we are interested in a fine structure
 close to Gamma point, we need to achieve sufficient accuracy. I am
 attaching a plot of the valence band spin-orbit coupling splitting
 (divided by the amplitude of k) as a function of k from the Gamma
 point (k=0). As you can see, the splitting is sensitive to RKmax and
 it does not look like it is going to converge. What bothers me in
 addition, is the step in the curves around 0.003 which can not be
 healed by increasing RKmax (a smooth behavior as close as possible to
 the Gamma point is desired result). I would like to add that
 increasing k-mesh density does not affect the results as well as
 increasing IFFT factor or reducing RMTs.

 Do you have any suggestions?
 Best regards,
 Martin Gmitra
 Uni Regensburg


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Re: [Wien] how to increase precision of calculations?

[Martin Gmitra]

Dear Peter,

Thank you for your effort. I have modified lapwso and lapw1 so that
1/3 and 2/3 are entered in machine precision. The non-continuous
behavior stays the same even with your suggestions for RKmax=10,
Emax=.9 and adding RLOs in case.inso (could you comment please why
consider RLOs in the GaAs case?). I had also changed the non-primitive
translations exactly to 0 (did not mentioned last time) with no
effect.

I am observing that splitting goes perfectly smooth along the Gamma-H
line. Therefore I plotted splitting along Gamma-K direction with a
tiny kz component. Please see attached plots (idv=36000) for kz=0;
kz=1/36000 and kz=5/36000. The smoothness gets slowly recovered. Could
it be a helpful information to extract a reason for the problem?

Best regards,
Martin

On Tue, Dec 2, 2014 at 12:03 PM, Peter Blaha
pbl...@theochem.tuwien.ac.at wrote:
 Hi,

 I could confirm the problem, but unfortunately I cannot offer a solution.

 These irregulations do not go away with increasing RKMAX or Emax (best is
 anyway to set EMAX=.9 in case.in1 for such a study).
 Changing compiler options (higher precision of ifort) or even changing to
 gfortran or older WIEN2k versions does not cure the problem.

 They come from eigenvalue differences in the 9th digit after the comma.

 If I check internal accuracy, for instance by calculations for all 6
 equivalent k-points (x,x,0;-x,-x,0;2x,-x,0,) such differences should
 still be feasible, because internal consistency is 11 digits in lapwso (but
 14 in lapw1, so clearly we are loosing something there), see below.
   58  0.449061656042513
   58  0.449061656068273
   58  0.449061656046884
   58  0.449061656046190
   58  0.449061656032196
   58  0.449061656067333
   *

 In any case, for an accurate value of your quantity (delta-E/k) you need at
 least

 RKMAX=10
 Emax=.9  (all eigenvalues in lapw1)
 add RLOs for both atoms in case.inso !!

 and then have to extrapolate from the smooth part of the curve.

 Change the non-primitive translation in case.struct to be exactly 0 !

 PS: another sophisticated test would be to convert your structure to an
 orthorhombic one and test if the problem comes from the hexagonal lattice
 (positions like 1/3, ... are never correct in the input), although then
 you might have a problem to specify your k-points with full accuracy;  or at
 least modify lapw1/lapwso and set the input 0.333 to 1/3 internally ..



 On 12/02/2014 08:22 AM, Martin Gmitra wrote:

 Dear Stefaan,

 Yes, I have increased the Emax parameter to 18 Ry, see blue curve in
 right plot. Indeed, it is one of the most important parameters.

 Best,
 Martin


 On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier
 stefaan.cotten...@ugent.be wrote:


 Thanks for your reply and suggestions. I went with RKmax up to 12Ry
 and it turned out that 11 and 12 should be okay, since the splitting
 starts to oscillate (change in the increasing trend with increased
 RKmax). Concerning the non smooth behavior of the curve I did several
 test calculations playing around with the input parameters and none of
 the changes have brought desired healing of the step close to 0.003. I
 am attaching plots to the attachment.



  From your mail, it's not clear whether or not you tried to increase
 Emax, as
 Fabien suggested. This is specified in the last line of case.in1, and is
 different from RKmax which is at the top of that file. For spin-orbit
 effects, this is the most important precision-determining feature.

 Stefaan



 On Sun, Nov 30, 2014 at 12:02 AM,  t...@theochem.tuwien.ac.at wrote:




 Actually, the most important is maybe the number of bands calculated
 by lapw1 which are used for the 2nd variational procedure for the
 spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or
 even
 more) should be tried.

 F. Tran


 On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote:

 Hi,
 For the convergence, I suggest to increase RKmax further. RKmax=8 is
 (very) good, but also not fully converged usually. Going up to
 RKmax=10 makes sense.

 It's difficult to say for the step at 0.003. Maybe the k-mesh is still
 not dense enough. An increase of GMAX (12 - 18) in case.in2 is worth
 to
 try.

 F. Tran

 On Sat, 29 Nov 2014, Martin Gmitra wrote:

 Dear Wien2k users,

 We are calculating spin-orbit coupling splitting of valence band in
 wurtzite GaAs using mBJ. Since we are interested in a fine structure
 close to Gamma point, we need to achieve sufficient accuracy. I am
 attaching a plot of the valence band spin-orbit coupling splitting
 (divided by the amplitude of k) as a function of k from the Gamma
 point (k=0). As you can see, the splitting is sensitive to RKmax and
 it does not look like it is going to converge. What bothers me in
 addition, is the step in the curves around 0.003 which can not be
 healed by increasing RKmax (a smooth behavior as close as possible to
 the Gamma point

Re: [Wien] how to increase precision of calculations?

[Martin Gmitra]

Hi,

I had a look inside lapwso package and except a small redundancy in
rlomain.F, see lines 84 to 89,
code snip
  bk(1)=bkrot(1)*br1(1,1)+bkrot(2)*br1(1,2)+bkrot(3)*br1(1,3)
  bk(2)=bkrot(1)*br1(2,1)+bkrot(2)*br1(2,2)+bkrot(3)*br1(2,3)
  bk(3)=bkrot(1)*br1(3,1)+bkrot(2)*br1(3,2)+bkrot(3)*br1(3,3)
  BK(1)=BKROT(1)*BR1(1,1)+BKROT(2)*BR1(1,2)+BKROT(3)*BR1(1,3)
  BK(2)=BKROT(1)*BR1(2,1)+BKROT(2)*BR1(2,2)+BKROT(3)*BR1(2,3)
  BK(3)=BKROT(1)*BR1(3,1)+BKROT(2)*BR1(3,2)+BKROT(3)*BR1(3,3)
/code snip
I have not found nothing that would solve my problem.

However, the non continuous behavior occurs once MBJ is turned on, see
attached plot of spin-orbit split valence band in wurtzite GaAs from
Gamma (k=zero) towards K point (shifted for a comparative purpose).
Just a note, that increasing IFFT do not heal the non-smooth behavior.

Any suggestions? Thanks in advance,
Martin


On Wed, Dec 3, 2014 at 12:04 PM, Martin Gmitra martin.gmi...@gmail.com wrote:
 Dear Peter,

 Thank you for your effort. I have modified lapwso and lapw1 so that
 1/3 and 2/3 are entered in machine precision. The non-continuous
 behavior stays the same even with your suggestions for RKmax=10,
 Emax=.9 and adding RLOs in case.inso (could you comment please why
 consider RLOs in the GaAs case?). I had also changed the non-primitive
 translations exactly to 0 (did not mentioned last time) with no
 effect.

 I am observing that splitting goes perfectly smooth along the Gamma-H
 line. Therefore I plotted splitting along Gamma-K direction with a
 tiny kz component. Please see attached plots (idv=36000) for kz=0;
 kz=1/36000 and kz=5/36000. The smoothness gets slowly recovered. Could
 it be a helpful information to extract a reason for the problem?

 Best regards,
 Martin

 On Tue, Dec 2, 2014 at 12:03 PM, Peter Blaha
 pbl...@theochem.tuwien.ac.at wrote:
 Hi,

 I could confirm the problem, but unfortunately I cannot offer a solution.

 These irregulations do not go away with increasing RKMAX or Emax (best is
 anyway to set EMAX=.9 in case.in1 for such a study).
 Changing compiler options (higher precision of ifort) or even changing to
 gfortran or older WIEN2k versions does not cure the problem.

 They come from eigenvalue differences in the 9th digit after the comma.

 If I check internal accuracy, for instance by calculations for all 6
 equivalent k-points (x,x,0;-x,-x,0;2x,-x,0,) such differences should
 still be feasible, because internal consistency is 11 digits in lapwso (but
 14 in lapw1, so clearly we are loosing something there), see below.
   58  0.449061656042513
   58  0.449061656068273
   58  0.449061656046884
   58  0.449061656046190
   58  0.449061656032196
   58  0.449061656067333
   *

 In any case, for an accurate value of your quantity (delta-E/k) you need at
 least

 RKMAX=10
 Emax=.9  (all eigenvalues in lapw1)
 add RLOs for both atoms in case.inso !!

 and then have to extrapolate from the smooth part of the curve.

 Change the non-primitive translation in case.struct to be exactly 0 !

 PS: another sophisticated test would be to convert your structure to an
 orthorhombic one and test if the problem comes from the hexagonal lattice
 (positions like 1/3, ... are never correct in the input), although then
 you might have a problem to specify your k-points with full accuracy;  or at
 least modify lapw1/lapwso and set the input 0.333 to 1/3 internally ..



 On 12/02/2014 08:22 AM, Martin Gmitra wrote:

 Dear Stefaan,

 Yes, I have increased the Emax parameter to 18 Ry, see blue curve in
 right plot. Indeed, it is one of the most important parameters.

 Best,
 Martin


 On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier
 stefaan.cotten...@ugent.be wrote:


 Thanks for your reply and suggestions. I went with RKmax up to 12Ry
 and it turned out that 11 and 12 should be okay, since the splitting
 starts to oscillate (change in the increasing trend with increased
 RKmax). Concerning the non smooth behavior of the curve I did several
 test calculations playing around with the input parameters and none of
 the changes have brought desired healing of the step close to 0.003. I
 am attaching plots to the attachment.



  From your mail, it's not clear whether or not you tried to increase
 Emax, as
 Fabien suggested. This is specified in the last line of case.in1, and is
 different from RKmax which is at the top of that file. For spin-orbit
 effects, this is the most important precision-determining feature.

 Stefaan



 On Sun, Nov 30, 2014 at 12:02 AM,  t...@theochem.tuwien.ac.at wrote:




 Actually, the most important is maybe the number of bands calculated
 by lapw1 which are used for the 2nd variational procedure for the
 spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or
 even
 more) should be tried.

 F. Tran


 On Sat, 29 Nov 2014, t

[Wien] mBJ + SOC :: spin-orbit splitting reduction

[Martin Gmitra]

Dear Wien2k developers,

We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.

For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].

In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?

In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?

Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

[Martin Gmitra]

Dear Peter,

Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
flag, needed code modification)?

Best regards,
Martin Gmitra
Uni Regensburg

On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
 Hi,

 Sorry, I have no idea what the SO splitting of those previous
 calculations has been.

 In order to get an estimate, compare the partial charges of those
 splitted states. If there is a slight change in hybridization with
 slightly modified s,p,d character of the two atoms, it may explain the
 modified SO splitting.

 I'm also not sure at all if the character of the bands using mBJ is
 better than in PBE, in fact I doubt it a little bit.

 Eventually you could play with correlation, i.e. couple mBJ exchange
 with PBE correlation instead of LDA.

 Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
 Dear Wien2k developers,

 We are observing underestimating trend of spin-orbit coupling
 splittings of Gamma_{15} bands in zinc-blende semiconductors.

 For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
 Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
 eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
 which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
 gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
 GW+SOC calculations [PRL 96, 086405].

 In PRB 82, 205212 you present two implementations of mBJ, within
 Wien2k and VASP. Could you please provide information whether both the
 implementations provide the same spin-orbit splittings of Gamma_{15}
 states?

 In case they are the same, which part of the Becke-Johnson approach
 can be responsible for such a reduction?

 Best regards,
 Martin Gmitra
 Uni Regensburg
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 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 +43-1-5880115671
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-- 
Martin Gmitra
Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

[Martin Gmitra]

Yes, I'm using recent v14.2.


On 2/6/15, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote:
 Are you using a wien2k version which is recent enough to allow keywords
 (instead of numbers) in case.in0?

 On Fri, 6 Feb 2015, Martin Gmitra wrote:

 Dear Peter,

 Thanks for your answer. Could you please give me a starting hint how
 to couple mBJ with PBE correlation instead LDA (I do not see any
 flag, needed code modification)?

 Best regards,
 Martin Gmitra
 Uni Regensburg

 On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
 Hi,

 Sorry, I have no idea what the SO splitting of those previous
 calculations has been.

 In order to get an estimate, compare the partial charges of those
 splitted states. If there is a slight change in hybridization with
 slightly modified s,p,d character of the two atoms, it may explain the
 modified SO splitting.

 I'm also not sure at all if the character of the bands using mBJ is
 better than in PBE, in fact I doubt it a little bit.

 Eventually you could play with correlation, i.e. couple mBJ exchange
 with PBE correlation instead of LDA.

 Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
 Dear Wien2k developers,

 We are observing underestimating trend of spin-orbit coupling
 splittings of Gamma_{15} bands in zinc-blende semiconductors.

 For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
 Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
 eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
 which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
 gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
 GW+SOC calculations [PRL 96, 086405].

 In PRB 82, 205212 you present two implementations of mBJ, within
 Wien2k and VASP. Could you please provide information whether both the
 implementations provide the same spin-orbit splittings of Gamma_{15}
 states?

 In case they are the same, which part of the Becke-Johnson approach
 can be responsible for such a reduction?

 Best regards,
 Martin Gmitra
 Uni Regensburg
 ___
 Wien mailing list
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

[Martin Gmitra]

Did you mean?
TOT   EX_LDA  EC_PBE VX_MBJ  VC_PBE

What does it mean if one takes ?
TOT   EX_PBE  EC_PBE VX_MBJ  VC_PBE

Thanks,
Martin

On Fri, Feb 6, 2015 at 5:45 PM, Martin Gmitra martin.gmi...@gmail.com wrote:
 Yes, I'm using recent v14.2.


 On 2/6/15, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote:
 Are you using a wien2k version which is recent enough to allow keywords
 (instead of numbers) in case.in0?

 On Fri, 6 Feb 2015, Martin Gmitra wrote:

 Dear Peter,

 Thanks for your answer. Could you please give me a starting hint how
 to couple mBJ with PBE correlation instead LDA (I do not see any
 flag, needed code modification)?

 Best regards,
 Martin Gmitra
 Uni Regensburg

 On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
 Hi,

 Sorry, I have no idea what the SO splitting of those previous
 calculations has been.

 In order to get an estimate, compare the partial charges of those
 splitted states. If there is a slight change in hybridization with
 slightly modified s,p,d character of the two atoms, it may explain the
 modified SO splitting.

 I'm also not sure at all if the character of the bands using mBJ is
 better than in PBE, in fact I doubt it a little bit.

 Eventually you could play with correlation, i.e. couple mBJ exchange
 with PBE correlation instead of LDA.

 Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
 Dear Wien2k developers,

 We are observing underestimating trend of spin-orbit coupling
 splittings of Gamma_{15} bands in zinc-blende semiconductors.

 For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
 Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
 eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
 which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
 gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
 GW+SOC calculations [PRL 96, 086405].

 In PRB 82, 205212 you present two implementations of mBJ, within
 Wien2k and VASP. Could you please provide information whether both the
 implementations provide the same spin-orbit splittings of Gamma_{15}
 states?

 In case they are the same, which part of the Becke-Johnson approach
 can be responsible for such a reduction?

 Best regards,
 Martin Gmitra
 Uni Regensburg
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[Wien] Fwd: non-symmorphic space group and electric field with spin-orbit coupling calculations

[Martin Gmitra]

Dear Wien2k users,

We would like to investigate effect of electric field on spin-orbit
coupling in a non-magnetic system within slab geometry. Depending on
initial atomic position within unit cell we can obtain after initialization
either monoclinic Bravais lattice with symmorphic space group (6 [P m];
point group Cs) or triclinic with non-symmorphic space group (28 [P m a 2];
point group C2v).

Both the sets should provide equivalent results, but we observe a
difference in spin-orbit coupling band splittings. To do a cross-check we
have run an additional calculation for the third case with (manually)
reduced symmetry to get P1 spacegroup with unit local rotation matrices.
The results equal with the monoclinic symmorphic space group case.

Does it mean that the non-symmorphic space group is not implemented for
electric field calculations?

It is true that results should not depend on local rotation matrices?

Some outputs from symmetry analysis are below.

Best regards,
Martin Gmitra
Uni Regensburg



FIRST CASE:

 PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC
 PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 8
 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =   2
 PGBSYM: SPACE GROUP IS SYMMORPHIC
 PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION

==

Number and name of space group: 6 (P m) [unique axis c]
- Short - Full - Schoenflies - names of point group:
 m  m  Cs

Number of symmetry operations: 2
Operation: 1
 1.0   0.0   0.0  0.000
 0.0   1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 2
 1.0   0.0   0.0  0.000
 0.0   1.0   0.0  0.000
 0.0   0.0  -1.0  0.000




SECOND CASE:


 PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC
 PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 8
 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =   4
 PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES
 PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION


==

Number and name of space group: 28 (P m a 2)
- Short - Full - Schoenflies - names of point group:
 mm2mm2C2v

Number of symmetry operations: 4
Operation: 1
 1.0   0.0   0.0  0.000
 0.0   1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 2
-1.0   0.0   0.0  0.000
 0.0  -1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 3
 1.0   0.0   0.0  0.500
 0.0  -1.0   0.0  0.000
 0.0   0.0   1.0  0.000

Operation: 4
-1.0   0.0   0.0  0.500
 0.0   1.0   0.0  0.000
 0.0   0.0   1.0  0.000


Note that shift vectors for this space group are defined
only up to the vector { 0, 0, Z }.
Here Z can take any value.
==



THIRD CASE:


Number and name of space group: 1 (P 1)
- Short - Full - Schoenflies - names of point group:
 1  1  C1

Number of symmetry operations: 1
Operation: 1
 1.0   0.0   0.0  0.000
 0.0   1.0   0.0  0.000
 0.0   0.0   1.0  0.000
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[Wien] why LAPW2 does not need case.vectorsodn file?

[Martin Gmitra]

Dear Wien2k users,

I am just perhaps coming with a primitive question. I had a look into the
code for lapw2 and I can not see a point why lapw2 does not read
case.vectorsodn file in case we are dealing with non-magnetic calculations
with spin-orbit coupling. Is there a simple explanation why we do not need
information from the case.vectorsodn?

Thanks in advance for replay,
Martin Gmitra
Uni Regensburg
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Re: [Wien] why LAPW2 does not need case.vectorsodn file?

[Martin Gmitra]

Dear Gavin,

Thanks for your answer. Does it mean that coefficients for both the spinors
up and down in non-spin polarized calculation are stored in case.vectorso?
How they are than encoded?
And how one understands that lapwso creates two files with expansion
coefficients, see e.g. SRC_lapwso/kptout.F line 266 (version 14.2) [unit 41
and 42]?

Best,
Martin



On Fri, May 8, 2015 at 7:49 PM, Gavin Abo gs...@crimson.ua.edu wrote:

 For a non-spin polarized spin-orbit calculation (run_lapw -so), lapw2
 should read one file case.vectorso.  So you do not need case.vectorsodn.

 For a spin polarized spin-orbit calculation (runsp_lapw -so), lapw2 should
 read two files case.vectorsoup and case.vectorsodn. So you do need
 case.vectorsodn.

 If you check the :log file (after running: runsp_lapw -so), you will
 probably see that case.vectorsoup and case.vectorsodn are read it two
 different steps:

 x lapw2 -up -c -so = lapw2 reads case.vectorsoup
 x lapw2 -dn -c -so = lapw2 reads case.vectorsodn (as unit 10 in
 dnlapw2.def)


 On 5/8/2015 8:08 AM, Martin Gmitra wrote:

 Dear Wien2k users,

 I am just perhaps coming with a primitive question. I had a look into the
 code for lapw2 and I can not see a point why lapw2 does not read
 case.vectorsodn file in case we are dealing with non-magnetic calculations
 with spin-orbit coupling. Is there a simple explanation why we do not need
 information from the case.vectorsodn?

 Thanks in advance for replay,
 Martin Gmitra
 Uni Regensburg

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Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

[Martin Gmitra]

Thank you very much for your advice!

I have changed the parameter LMAX2 to 12 (before was 5) in modules.F
which leads to improvement in three orders:

 = 0.2267
compared to the previous value of 0.90071859

More hints are very welcome.

Best regards,
Martin
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Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

[Martin Gmitra]

Dear Fabien,

For LMAX2 = 5 the  <n, K | n, K> = 0.90071859
and spin expectation values: (, , ) = ( 0.000201262389,
0.000201320906, 0.999325897440)

For LMAX2 = 12 the <n, K | n, K> = 0.2267
and spin expectation values: (, , ) = ( 0.000201259308,
0.000201317825, 0.999335807763 )

Increasing the LMAX2 improves the norm but the spin stays almost
unchanged even though symmetry
for the system dictates (, , ) = ( 0.0, 0.0, 1.0)

One could argue that the values are rather fine but they are
(theoretically) not from the point of view of
Elliott-Yafet spin relaxation mechanism (which is proportional to 1 - ).

Another observation is that heavier the element (in the structure) the
larger discrepancy from  = 1 is observed.

Best,
Martin Gmitra
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[Wien] state normalization problem violates correct spin expectation value :: modified w2w code

[Martin Gmitra]

Dear Wien2k users,

I have modified w2w code to calculate overlaps and consequently spin
expectation values for states of interest.

For the tests I consider an artificial system -- a flat germanene with
spin-orbit coupling without RLO. The system has inversion and thus all
the states are spin degenerated. Spin-expectation values are obtained
by diagonalizing (rotating) a generalized spin matrix. As the spin
should follow certain symmetry constrains I have observed tiny
violations.

Further inspection of the violations points to the normalization of
the states that shows that the states are not perfectly
othonormalnormali. For instance the overlaps for a degenerate band (n)
close to Fermi level at the K point are:

<n, K | n, K> = 0.90071859
<n+1, G| n, G> = 0.0
<n+1, K | n+1, K> = 0.90071859

The w2w code works only with spherical potential. Looking into lapwso,
non-spherical contributions to the Hamiltonian are added only if RLO
is included in vnsrint.F. Therefore I suggest that the non-spherical
contribution should not matter in my case once diagonalization of the
Hamiltonian in lapwso should provide orthonormal states.

My question is -- do you have any hints what could be missing to get
perfectly normalized state?

Best regards,
Martin Gmitra
Uni Regensburg
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[Wien] incorrect band splitting when RLO added for a system with spatial inversion

[Martin Gmitra]

Dear Wien2k users,

I am facing a problem with symmetry preserved result when relativistic
local orbital (RLO) is added to the spin-orbit coupling calculations.

The system is bismuthene, a 2D layer of Bi atoms, in orthorombic
lattice WITH inversion.

Without RLO the bands are doubly degenerated, up to numerical
precision below 1 micro eV, (correct result).

By adding RLO for 5P_1/2 (found by autosearch to -8.08 Ry, close to
the -8.3 Ry from lstart) the bands split. For the top valence band it
can reach values of several meV (!), see plot in the attachment.
It stays degenerate at Gamma point while at the other time-reversal
invariant points (X, Y, and S point in the plot) it does not.

My question is:
How to improve precision?
Do you have any idea what could be reason for and provide possible
hint how to solve the problem?

Another (perhaps minor) point:
Autosearch finds RLO at -8.08 Ry while lstart finds for 5P_1/2 value
-8.3 Ry, what is behind the 0.2 Ry renormalization?

Note 1:
Calculations done by version 14.2, XC_PBESOL and default basis type
used, increasing Emax and Rmax do not improve results, the "ghost"
splitting stays there.

Note 2:
Wien2k version 16 gives similar results.
For intallation -- I had to patch the siteconfig script commenting line 148
if("$test" != "/") goto iloop
otherwise it runs into the infinite iloop if the FFTWl_LIBS are not set up.


Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

[Martin Gmitra]

Dear Peter,

Thank you for your answer.

The main reason to use the RLO is the effect close to the Fermi level,
where the top valence and bottom conduction bands are strongly pushed
towards each other due to spin-orbit coupling.

In the attached figure you can find plot for the different cases. The
blue line is for the 5P in valence without RLO, adding RLO, red line,
the band inversion is strongly enhanced.

When 5P are in core, the effect of band inversion is sort of in
between the cases without RLO and with RLO, see green and violet
dashed curves. Effect of .lcore is rather minor, compare the green and
violet lines. The spheres we consider are 2.5 a.u., and 5P in the core
gives charge leakage of 0.003020. For the larger spheres of 2.7 a.u.,
the core charge leakage reduces to 0.001118, but resulting band
structure (using .lcore as well) is pretty the same as the violet one,
not shown in the figure.

Could you comment please what is the good criteria to decide whether
the leakage is small or not?

I would be very glad you could comment on the RLO effect to the band
inversion and give your statement which calculations are more correct?

Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

[Martin Gmitra]

Thanks for replay!

Considering the RLO for 6P (0.3 Ry), it strengthen the spin-orbit
coupling effects rather significantly, comparable to results when
considering RLO for 5P at -8Ry, see yellow and dark red curves in the
attached plot.

Can one understand this as the orthogonality effect as you have suggested?

Important observation is that dispersions with RLO for 5P in valence
and RLO for 6P (with 5P in core) is different (yellow and dark red
curves). Anyhow, I am getting impression from your argumentation that
the correct practice would be to take 5P for core + .lcore and add the
RLO for the 6P unoccupied states, right?

If one considers this case (results shown by dark red curve, RLO for
6P) as an benchmark, results obtained when enlarging Emax up to 45 Ry
(blue plus symbols) can be assumed as converged (compare orange, green
and blue curves) but hardly reach the case with RLO for 6P. There is
still a difference of about 0.1 eV.

What do you think about the observed differences?

Do you think is there a sense to increase the Emax even more? (How to
get even more bands without increasing Rkmax?)

Best regards,
Martin Gmitra
Uni Regensburg
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