Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

[tran]

Hi,

What about the magnetic moments of the two FM+U calculations? Are they
the same or also different?

FT

On Wednesday 2018-04-25 18:05, Kefeng wang wrote:


Date: Wed, 25 Apr 2018 18:05:28
From: Kefeng wang 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] the difference of the total energy is about 10 eV using
   wien16.1 and wien17.1

Dear all,
I am using Wien16.1 and  Wien17.1 to perform the FM+U calculations for CoAs. It 
turns out that the difference of the total energy is about 10 eV. In both 
calculations, I used the same struct file as following:

CoAs
P   LATTICE,NONEQUIV.ATOMS:  2 62 Pnma
MODE OF CALC=RELA unit=ang
  9.988151  6.595147 11.101390 90.00 90.00 90.00
ATOM  -1: X=0.4980 Y=0.2500 Z=0.2003
          MULT= 4          ISPLIT= 8
      -1: X=0.0020 Y=0.7500 Z=0.7003
      -1: X=0.5020 Y=0.7500 Z=0.7997
      -1: X=0.9980 Y=0.2500 Z=0.2997
Co1        NPT=  781  R0=0.5000 RMT= 2.24        Z: 27.0
LOCAL ROT MATRIX:    0.000 1.000 0.000
                     0.000 0.000 1.000
                     1.000 0.000 0.000
ATOM  -2: X=0.3004 Y=0.2500 Z=0.5867
          MULT= 4          ISPLIT= 8
      -2: X=0.1996 Y=0.7500 Z=0.0867
      -2: X=0.6996 Y=0.7500 Z=0.4133
      -2: X=0.8004 Y=0.2500 Z=0.9133
As1        NPT=  781  R0=0.5000 RMT= 2.13        Z: 33.0
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 0.5000
 0-1 0 0.
 0 0 1 0.5000
       2
-1 0 0 0.
 0 1 0 0.5000
 0 0-1 0.
       3
 1 0 0 0.5000
 0-1 0 0.5000
 0 0-1 0.5000
       4
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
       5
 1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
       6
 1 0 0 0.
 0-1 0 0.5000
 0 0 1 0.
       7
-1 0 0 0.5000
 0 1 0 0.5000
 0 0 1 0.5000
       8

The k-point mesh was taken to be 11*17*10 and correspond (U-J) is 2 eV.  
However,  the difference of the total energy of the AFM+U calculations for CoAs 
Wien16.1 and  Wien17.1 is almost zero.

I felt very confused. Did anyone meet this kind of problem? Thanks a lot!


Best,
K. Wang

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[Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

[Kefeng wang]

Dear all,

I am using Wien16.1 and  Wien17.1 to perform the FM+U calculations for
CoAs. It turns out that the difference of the total energy is about 10 eV.
In both calculations, I used the same struct file as following:

CoAs
P   LATTICE,NONEQUIV.ATOMS:  2 62 Pnma
MODE OF CALC=RELA unit=ang
  9.988151  6.595147 11.101390 90.00 90.00 90.00
ATOM  -1: X=0.4980 Y=0.2500 Z=0.2003
  MULT= 4  ISPLIT= 8
  -1: X=0.0020 Y=0.7500 Z=0.7003
  -1: X=0.5020 Y=0.7500 Z=0.7997
  -1: X=0.9980 Y=0.2500 Z=0.2997
Co1NPT=  781  R0=0.5000 RMT= 2.24Z: 27.0
LOCAL ROT MATRIX:0.000 1.000 0.000
 0.000 0.000 1.000
 1.000 0.000 0.000
ATOM  -2: X=0.3004 Y=0.2500 Z=0.5867
  MULT= 4  ISPLIT= 8
  -2: X=0.1996 Y=0.7500 Z=0.0867
  -2: X=0.6996 Y=0.7500 Z=0.4133
  -2: X=0.8004 Y=0.2500 Z=0.9133
As1NPT=  781  R0=0.5000 RMT= 2.13Z: 33.0
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 0.5000
 0-1 0 0.
 0 0 1 0.5000
   2
-1 0 0 0.
 0 1 0 0.5000
 0 0-1 0.
   3
 1 0 0 0.5000
 0-1 0 0.5000
 0 0-1 0.5000
   4
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   5
 1 0 0 0.5000
 0 1 0 0.
 0 0-1 0.5000
   6
 1 0 0 0.
 0-1 0 0.5000
 0 0 1 0.
   7
-1 0 0 0.5000
 0 1 0 0.5000
 0 0 1 0.5000
   8

The k-point mesh was taken to be 11*17*10 and correspond (U-J) is 2 eV.
However,  the difference of the total energy of the AFM+U calculations for
CoAs Wien16.1 and  Wien17.1 is almost zero.

I felt very confused. Did anyone meet this kind of problem? Thanks a lot!


Best,
K. Wang
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Re: [Wien] (no subject)

[Riyajul Islam]

Thank you for the suggestion. I ran the program "x lapw1 -band -p" and it
worked perfectly. I think there is some issue with the "x lapw1 -band".
Again thank you for replying back to me.

On Wed, 25 Apr 2018, 6:48 pm Md. Fhokrul Islam,  wrote:

> Hi,
>
> If a system doesn't have inversion symmetry then you need to add -c switch.
> Try, ' x lapw1 - c -band'.
>
>
> best,
> Fhokrul
> --
> *From:* Wien  on behalf of
> Riyajul Islam 
> *Sent:* Wednesday, April 25, 2018 1:12 PM
> *To:* wien@zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] (no subject)
>
> Dear WIEN2K developers,
> I am running wien version 17.1 with operating system Centos7. The purpose
> of my calculations is to get the ZnS bandstucture. Electron density and DOS
> calculations were successful, when it comes to bandstructure I am unable to
> run "x lapw1 -band" and I am getting the following error message:
>
> forrtl: severe (24): end-of-file during read, unit 5, file 
> /home/dipraj/dipraj.in1c
> Image  PCRoutineLineSource
> lapw1c 0046C71E  Unknown   Unknown  Unknown
> lapw1c 0049FE15  Unknown   Unknown  Unknown
> lapw1c 004428C4  parallel_mp_init_  75  
> modules_tmp_.F
> lapw1c 00416B86  gtfnam_89  
> gtfnam_tmp_.F
> lapw1c 004333FD  MAIN__ 35  
> lapw1_tmp_.F
> lapw1c 0040471E  Unknown   Unknown  
> Unknownlibc-2.17.so   2B311DF79C05  __libc_start_main Unknown  
> Unknown
> lapw1c 00404629  Unknown   Unknown  Unknown
> 0.006u 0.007s 0:00.01 0.0%0+0k 0+0io 0pf+0w
> error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed
>
>
> Please help me with this issue and kindly give me a solution for it.
>
> Thanks
>
> Riyajul Islam
>
> NIT Nagaland
>
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Re: [Wien] (no subject)

[Lyudmila Dobysheva]

25.04.2018 17:12, Riyajul Islam wrote:
The
purpose of my calculations is to get the ZnS bandstucture. Electron 
density and DOS calculations were successful, when it comes to 
bandstructure I am unable to run "x lapw1 -band" and I am getting the 
following error message:

forrtl: severe (24): end-of-file during read, unit 5, file 
/home/dipraj/dipraj.in1c
Image  PCRoutineLineSource
lapw1c 0046C71E  Unknown   Unknown  Unknown
lapw1c 0049FE15  Unknown   Unknown  Unknown
lapw1c 004428C4  parallel_mp_init_  75  
modules_tmp_.F
lapw1c 00416B86  gtfnam_89  
gtfnam_tmp_.F
lapw1c 004333FD  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040471E  Unknown   Unknown  Unknown
libc-2.17.so 2B311DF79C05  __libc_start_main   
  Unknown  Unknown
lapw1c 00404629  Unknown   Unknown  Unknown
0.006u 0.007s 0:00.01 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed


Program tells you that something wrong with file dipraj.in1c
Maybe the previous calculations (Electron density and DOS) have been 
done with -real option and the bandstructure with -complex?

Then you have in the directory dipraj.in1 and no in1c

Maybe the file was occasionally removed/changed?

Best wishes
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
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Re: [Wien] (no subject)

[Md. Fhokrul Islam]

Hi,

If a system doesn't have inversion symmetry then you need to add -c switch.
Try, ' x lapw1 - c -band'.


best,
Fhokrul

From: Wien  on behalf of Riyajul Islam 

Sent: Wednesday, April 25, 2018 1:12 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)

Dear WIEN2K developers,
I am running wien version 17.1 with operating system Centos7. The purpose of my 
calculations is to get the ZnS bandstucture. Electron density and DOS 
calculations were successful, when it comes to bandstructure I am unable to run 
"x lapw1 -band" and I am getting the following error message:


forrtl: severe (24): end-of-file during read, unit 5, file 
/home/dipraj/dipraj.in1c
Image  PCRoutineLineSource
lapw1c 0046C71E  Unknown   Unknown  Unknown
lapw1c 0049FE15  Unknown   Unknown  Unknown
lapw1c 004428C4  parallel_mp_init_  75  
modules_tmp_.F
lapw1c 00416B86  gtfnam_89  
gtfnam_tmp_.F
lapw1c 004333FD  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040471E  Unknown   Unknown  Unknown
libc-2.17.so   2B311DF79C05  __libc_start_main 
Unknown  Unknown
lapw1c 00404629  Unknown   Unknown  Unknown
0.006u 0.007s 0:00.01 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed



Please help me with this issue and kindly give me a solution for it.


Thanks

Riyajul Islam

NIT Nagaland
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[Wien] (no subject)

[Riyajul Islam]

Dear WIEN2K developers,
I am running wien version 17.1 with operating system Centos7. The purpose
of my calculations is to get the ZnS bandstucture. Electron density and DOS
calculations were successful, when it comes to bandstructure I am unable to
run "x lapw1 -band" and I am getting the following error message:

forrtl: severe (24): end-of-file during read, unit 5, file
/home/dipraj/dipraj.in1c
Image  PCRoutineLine
Source
lapw1c 0046C71E  Unknown   Unknown  Unknown
lapw1c 0049FE15  Unknown   Unknown  Unknown
lapw1c 004428C4  parallel_mp_init_  75
modules_tmp_.F
lapw1c 00416B86  gtfnam_89
gtfnam_tmp_.F
lapw1c 004333FD  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040471E  Unknown   Unknown
Unknownlibc-2.17.so   2B311DF79C05  __libc_start_main
Unknown  Unknown
lapw1c 00404629  Unknown   Unknown  Unknown
0.006u 0.007s 0:00.01 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed


Please help me with this issue and kindly give me a solution for it.

Thanks

Riyajul Islam

NIT Nagaland
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Re: [Wien] AFM calculations

[Lawal Mohammed]

Thanks a lot Prof. Peter.

I run a test case with O2, I got a difference of about 0.04Ry. With sp 
calculations having the lower energy.

Regards
 
Lawal 

 

On Tuesday, April 24, 2018, 1:36:29 PM GMT+8, Peter Blaha 
 wrote:  
 
 This message is eligible for Automatic Cleanup! (pbl...@theochem.tuwien.ac.at) 
Add cleanup rule | More info
 Because for cohesive energies you need the ground state energies of the 
atoms/molecules involved.

And the ground state of O2 has 2 unpaired electrons, i.e. it requeres a 
spin polarized calculation.

Test it yourself: Do a spin and non-spinpolarized calculationfor O2 (in 
2 directories) with otherwise identical parameters. Which energy is lower ?

Am 24.04.2018 um 05:19 schrieb Lawal Mohammed:
> Dear Prof. Peter,
> 
> Thanks a lot for the explanation. I have another question in this regard.
> Please why do we have to do spin-polarized calculation for O2 *(or for 
> non-closed shell elements)* as mentioned in the FAQ page under 
> *Calculations of cohesive or formation energies 
> *?
> 
> Thanks very much for your time.
> 
> Kind regards.
> 
> */Lawal
> /*
> 
> 
> 
> 
> 
> On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha 
>  wrote:
> 
> 
> Without SO: You can either use runafm (if you can figure out the correct
> symmetry operation which transforms spin-up into spin-dn atoms) OR
> runsp_lapw (takes twice as much cpu time, but is "simpler").
> 
> With SO you must use runsp. runafm does not support spin-orbit.
> 
> 
> Am 20.04.2018 um 13:24 schrieb Lawal Mohammed:
>  > Dear respected Developers and Users,
>  >
>  > I am trying to understand how to do AFM calculations with SO. I read
>  > section 4.5.4 of the UG and check some threads in the wien list.
>  >
>  > The way I understand it, one can choose either of the two options.
>  >
>  > 1-run runsp_lapw and then do scf with SO
>  >
>  > OR
>  >
>  > 2-runafm_lapw and then do SO
>  >
>  > I may probably be wrong. I want to test run with Fe2O3.
>  >
>  > Any advice is highly appreciated.
>  >
>  > Regards
>  >
>  > */Lawal
> 
>  > /*
>  >
>  >
>  >
>  >
>  >
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> -- 
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> Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
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>  
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-- 
--
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Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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