Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

[Gavin Abo]

Thanks, for the reply. I am using intel 2016. I did apply the patch 
get_nloat.patch in SRC_lapwso but I still have the same problem.


Which 2016 ifort?  I haven't used Update 3 (16.0.3.210) but that version 
seemed particularly bad in mailing list posts probably because of the 
unformatted file I/O bug [ 
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3 
].


Every so often it happens to me that I think I recompiled a change to 
the code, but I make as mistake and the change doesn't get compiled into 
the executable.  Though, maybe this doesn't happen to you.  When I get 
paranoid about that, I remove the existing executable and .o files using 
'make clean'.


In this case for example:

username@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ ls -l lapwso
-rwxrwxr-x 1 username username 1533555 Apr 18 20:06 lapwso
username@computername:~/WIEN2k$ rm lapwso
username@computername:~/WIEN2k$ cd SRC_lapwso
username@computername:~/WIEN2k/SRC_lapwso$ make clean
rm -f *.o _tmp_.* *.P .real .complex .sequential .parallel *.mod
username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f
-rw-rw-r-- 1 username username 682 Apr  2  2014 get_nloat.f
username@computername:~/WIEN2k/SRC_lapwso$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/get_nloat.patch

...
username@computername:~/WIEN2k/SRC_lapwso$ patch -b get_nloat.f 
get_nloat.patch

patching file get_nloat.f
username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f
-rw-rw-r-- 1 username username 1782 Apr 18 20:12 get_nloat.f <- Notice 
how the get_nloat.f file changes from 682 to1782 after the patch

username@computername:~/WIEN2k/SRC_lapwso$ cd ..
username@computername:~/WIEN2k$ ./siteconfig
...
  Selection: R
...
***
   *  Compile/Recompile programs *
***

 A   Compile all programs
 S   Select program

 Q   Quit

 Selection: S
   Which program to recompile? lapwso
...
Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

 Press RETURN to continue
...
username@computername:~/WIEN2k$ ls -l lapwso
-rwxrwxr-x 1 username username 1520752 Apr 18 20:16 lapwso <- Notice how 
the lapwso file size decreases from 1533555 to 1520752.  However, file 
sizes for the executable generated by the compiler specifically for your 
system might be of different sizes.
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Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

[Peter Blaha]

What version of ifort compiler are you using ?

With new versions (from 2016 on ?) you need to apply the patch for 
lapwso discussed in the mailing list a couple of times.


On 04/18/2018 02:06 PM, Md. Fhokrul Islam wrote:

Dear Wien2k users,

I am trying to run a bandstructure calculation of Cd3As2 semi-metal with 
spin-orbit coupling. It works fine without spin-orbit coupling (SOC) but 
I get the following error wen I turn on SOC .


LAPW2: semicore band-ranges too large
cp: cannot stat \u2018.in.tmp\u2019: No such file or directory
LAPW2: semicore band-ranges too large
(standard_in) 1: syntax error
(standard_in) 1: syntax error
.
.

In the mailing list I saw some discussion about 'LAPW2: semicore 
band-ranges too large error' but those seem to be related to the choice 
of Rmt or RKmax. But in my case I am using Rmt=2.2 for all atoms and 
RKmax=7. The output files from both lapw1 and lapwso looks ok but it 
crashes at lapw2.


Since it works fine without SOC, I am not sure what parameter I should 
change for SOC calculation.  I would appreciate any suggestion to fix 
the problem.



Thanks,
Fhokrul




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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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[Wien] Fwd: 2*2*2 supercell, wien2k execution in parallel

[Ashwani Kumar]

Sorry for half post. full post is pending for approval at moderator.

thanks,
A. Kumar
Hi,
 Created Hafnia 2*2*2 supercell. Called struct file to StructGen in wien2k
interface. Split one atom from equivalency and changed its Z, Symbol to
introduce 1 dopant atom in supercell. Excecuted "init_lapw", program
remains in calculating "nn" for more than two days (and stops with error).
Redone whole supercell formation. This time .machine file was also prepared
for wien2k execution in parallel mode. Executed
On Thu, Apr 12, 2018 at 9:36 PM, Ashwani Kumar 
wrote:

> Will it be fine to make supercell using supercell program and then call it
> in wien2k user interface by StructGen where i can change the way i want it
> (Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further
> calculation.
>
> thanks,
> A. Kumar
>
> On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Kumar 
> wrote:
>
>> Hi,
>> Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one
>> atom in the supercell. When i edit the super.struct file using vi editor ,
>> 4 equivalent Hf atoms get replaced by Ta in supercell (viewed using
>> xcrysden). Target Lattice type is P. I want to dope only one atom to
>> supercell. How it can be done.
>>
>> Thought of using "structeditor" (got to know from wien2k manual),
>> terminal returns "command not found".
>>
>> What is the significance of input for "optional shift of all atoms by
>> same amount" during supercell formation. What will happen if it is kept 0
>> (Zero). I also request you to share some articles (or their hyperlinks)  on
>> importance of lattice type (P, F, B) for supercell.
>>
>> I am interested in finding out EFG at the dopant site.
>>
>> thanks,
>> A. Kumar
>>
>
>
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Re: [Wien] 2*2*2 supercell, wien2k execution in parallel

[Ashwani Kumar]

Hi,
 Created Hafnia 2*2*2 supercell. Called struct file to StructGen in wien2k
interface. Split one atom from equivalency and changed its Z, Symbol to
introduce 1 dopant atom in supercell. Excecuted "init_lapw", program
remains in calculating "nn" for more than two days (and stops with error).
Redone whole supercell formation. This time .machine file was also prepared
for wien2k execution in parallel mode. Executed

On Thu, Apr 12, 2018 at 9:36 PM, Ashwani Kumar 
wrote:

> Will it be fine to make supercell using supercell program and then call it
> in wien2k user interface by StructGen where i can change the way i want it
> (Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further
> calculation.
>
> thanks,
> A. Kumar
>
> On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Kumar 
> wrote:
>
>> Hi,
>> Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one
>> atom in the supercell. When i edit the super.struct file using vi editor ,
>> 4 equivalent Hf atoms get replaced by Ta in supercell (viewed using
>> xcrysden). Target Lattice type is P. I want to dope only one atom to
>> supercell. How it can be done.
>>
>> Thought of using "structeditor" (got to know from wien2k manual),
>> terminal returns "command not found".
>>
>> What is the significance of input for "optional shift of all atoms by
>> same amount" during supercell formation. What will happen if it is kept 0
>> (Zero). I also request you to share some articles (or their hyperlinks)  on
>> importance of lattice type (P, F, B) for supercell.
>>
>> I am interested in finding out EFG at the dopant site.
>>
>> thanks,
>> A. Kumar
>>
>
>
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Re: [Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

[Peter Blaha]

I guess you did everything right.

After convergence I checked the case.dmatup files and case.dmatdn files 
and from this file I can see that the occupancy of f electrons is 0.


Where do you "see" that the occupancy is zero ???

I see 0.9755 electrons in m-3, very little in m=-2,
  0.9637  m-1,
  0.8154  m0
  and very little for positive m values for spin-up

and for spin-dn it is more or less the opposite, which yields a 
nonmagnetic state as requested when using runsp_c, but with 6 4f 
electrons occupied and basically you have your 2+ state.


Values of ~0.9 correspond to charges inside spheres and these are 
actually "fully occupied states" ("1").


I recommend to run:x lapwdm -up -so   and check the scfdmup file. 
You should see there the spin/orbital magnetic moments and also the 
density matrices are printed in a better readable way.






case.dmatup
   1 atom density matrix
     3  0.00  0.00 -3.873579 L, Lx,Ly,Lz in global orthogonal system
   9.75544909E-01  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   4.89941545E-03  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00
   0.E+00  0.E+00    5.08865453E-03  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00   -1.70985033E-03  0.E+00
   0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   9.63702371E-01  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   4.26550825E-02  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    8.15368166E-01  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00
   4.89941545E-03  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   2.51575769E-03  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00
   0.E+00  0.E+00   -1.70985033E-03  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    5.37754752E-03  0.E+00
   0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   4.26550825E-02  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   4.07877186E-03  0.E+00

case.dmatdn
   1 atom density matrix
     3  0.00  0.00  3.873579 L, Lx,Ly,Lz in global orthogonal system
   4.07877186E-03  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   4.26550825E-02  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00
   0.E+00  0.E+00    5.37754752E-03  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00   -1.70985033E-03  0.E+00
   0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   2.51575769E-03  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   4.89941545E-03  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    8.15368166E-01  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00
   4.26550825E-02  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   9.63702371E-01  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00
   0.E+00  0.E+00   -1.70985033E-03  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    5.08865453E-03  0.E+00
   0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   4.89941545E-03  0.E+00    0.E+00  0.E+00
   0.E+00  0.E+00    0.E+00  0.E+00
   9.75544909E-01  0.E+00
~
Now if I want to perform calculations for Sm2+, so I have to put 
occupancy 1 for ml=-3, -2,-1,0,1,2 and 0 for ml=3. Now my question is 
there are 14 terms for ml=-3, -2 and so on. Which term should be 
replaced by 1 among the 14 terms and after replacing it how to do non 
magnetic GGA+U+SO calculations for the set occupancy. Any suggestion 
would be of great help to me.


Anup Pradhan Sakhya (Ph.D.)


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Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

[Dr. K. C. Bhamu]

Dear Prof. Marks and Peter,

Sorry for the delay in reply.

I followed your suggestions and did a simple scf.

Now I see forces are less than 5mRyd/au or negative on most of the atoms
except on three "H" atom in CH3NH3PbI3 structure where I am getting ~12
mRyd/au.

 I am mentioning :. FOR013 for atom number 13 along with fcheck

[bhamu@bhamu-pmc]$grep :FGL013 *.scf
:FOR013:  13.ATOM169.039-30.643-61.735
-154.351 partial forces
:FOR013:  13.ATOM159.798-28.662-58.657
-145.853 partial forces
:FOR013:  13.ATOM138.173-23.942-51.530
-125.949 partial forces
:FOR013:  13.ATOM 44.735 -6.229-18.200
-40.388 partial forces
:FOR013:  13.ATOM 84.208 15.271 30.149
77.128 partial forces
:FOR013:  13.ATOM 99.047 16.328 36.983
90.421 partial forces
:FOR013:  13.ATOM 85.965 13.872 32.473
78.378 partial forces
:FOR013:  13.ATOM 54.272  8.865 20.913
49.290 partial forces
:FOR013:  13.ATOM 34.760  5.776 13.677
31.429 partial forces
:FOR013:  13.ATOM 23.617  4.046  9.520
21.231 partial forces
:FOR013:  13.ATOM 16.518  2.821  6.948
14.718 partial forces
:FOR013:  13.ATOM 24.506  3.900  9.821
22.110 partial forces
:FOR013:  13.ATOM  13.442215   2.158986   5.152247  *12.226458
total forces*

[bhamu@bhamu-pmc]$grep :FCHECK *.scf
:FCHECK:   Sum of forces 13.692019325-3.440247228
-23.934499318
[bhamu@bhamu-pmc]$


So, I have some further queries:

(1) I should not to force minimization (MSR1a/ -min/min_lapw) and only -fc
2 may be okay with proper convergence parameters. Please correct me if I am
wrong.

(2) As I am using TEMPS so I am not able to grep :GAP.  How to grep :GAP?

(3) I tested some scfs for the present case and scf with -fc xx -it
switches is faster (in my case speed is double) than simple scf (-ec xx -cc
yy). Why?

(4) May I just set the proper convergence parameters in scf dir already
having conversed structure with crude convergence parameters (ec 0.1 -cc
0.1 -fc 10 -it) and start scf?


Kind regards

Bhamu







On Fri, Apr 6, 2018 at 6:58 PM, Laurence Marks 
wrote:

> My opinion.
>
> Use *TEMPS* not *TEMP*. It won't matter much but I consider it more
> rigorous. I normally use TEMPS  0.0018 which is room temperature. (I have
> rarely seen large values help, I think that is a relic of old mixers.)
>
> :FCHECK can be positive or negative, that does not matter. It should
> become small as the forces and charge density converges. (Of course using a
> centro-symmetric structure is better if possible.)
>
> On Fri, Apr 6, 2018 at 8:18 AM, Dr. K. C. Bhamu 
> wrote:
>
>>
>> Thanks Prof. Peter,
>>
>> There are some more queries.
>>
>> For the present system, ~3-3.5 is best-reported rmt.  Prof. Oleg reported
>> 3.5 in his Sci. Rep. paper while in one of my earlier case I used 3 which
>> was fine to me. So I kept rmt 3 in the present case.
>>
>> Yes, I  am using 16 core here.
>>
>> The strategy told by Prof. Lawrence is similar to yours. So definitely, I
>> will run a crude convergence before structure optimization (after getting
>> the final conclusion from present scf).
>>
>> What should I do if :FCHECK are negative? can it be or I should worry? I
>> see :FCHECK is oscillating (see below).
>>
>>  In all test case of the present calculation, should increase LVNS from 4
>> to 6 in case.in1(c)? or in final. I never tested it so do not know how it
>> will affect the calculation.
>>
>>
>>
>> *Can I use TEMP 0.002 instead of TETRA? *
>> If I am not wrong, them in case of MSR1a the :FOR will work after final
>> scf!
>>
>>
>> :FCHECK:   Sum of forces-69.94062752074.707201466
>> 256.655266254
>> :FCHECK:   Sum of forces-64.56032957473.360823345
>> 231.480485436
>> :FCHECK:   Sum of forces-48.03417516665.104093472
>> 166.986223927
>> :FCHECK:   Sum of forces-35.06469516459.878383059
>> 106.378782186
>> :FCHECK:   Sum of forces  1.65894838144.163592598
>> -28.823131541
>> :FCHECK:   Sum of forces -1.71590062354.670180112
>> -38.208248369
>> :FCHECK:   Sum of forces-44.59962824284.665399276
>> 80.309287437
>> :FCHECK:   Sum of forces   -104.389046420   114.231138278
>> 298.688183293
>> :FCHECK:   Sum of forces   -146.872184802   138.002715039
>> 506.089724144
>> :FCHECK:   Sum of forces   -139.929513824   116.740866115
>> 514.542253158
>> :FCHECK:   Sum of forces-44.45895700153.512685999
>> 90.795768329
>> :FCHECK:   Sum of forces-21.34654090853.389897235
>> -190.728160314
>> :FCHECK:   Sum of forces-62.24145433785.443479855
>> -99.767209873
>> :FCHECK:   Sum of forces-33.31540895460.975140246
>> 18.014683106
>> :FCHECK:   Sum of forces

[Wien] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K

[Anup Shakya]

Dear Prof Blaha,

Thank you very much for the reply. At first I have initialized using
init_lapw -sp
then did runsp_c_lapw -p
after scf convergence did
initso_lapw
and then choose symmetso yes for spin polarized calculations which changed
the structure and so I accepted the new structure, then I copied .indm file
.inorb files and added the U value for l=3 orbital and modified the files
accordingly. I also copied .indm file as .indmc and did
runsp_c_lapw -so -orb -p

After convergence I checked the case.dmatup files and case.dmatdn files and
from this file I can see that the occupancy of f electrons is 0.

case.dmatup
  1 atom density matrix
3  0.00  0.00 -3.873579 L, Lx,Ly,Lz in global orthogonal system
  9.75544909E-01  0.E+000.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  4.89941545E-03  0.E+000.E+00  0.E+00
  0.E+00  0.E+00
  0.E+00  0.E+005.08865453E-03  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  0.E+00  0.E+00   -1.70985033E-03  0.E+00
  0.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  9.63702371E-01  0.E+000.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  4.26550825E-02  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  0.E+00  0.E+008.15368166E-01  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  0.E+00  0.E+00
  4.89941545E-03  0.E+000.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  2.51575769E-03  0.E+000.E+00  0.E+00
  0.E+00  0.E+00
  0.E+00  0.E+00   -1.70985033E-03  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  0.E+00  0.E+005.37754752E-03  0.E+00
  0.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  4.26550825E-02  0.E+000.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  4.07877186E-03  0.E+00

case.dmatdn
  1 atom density matrix
3  0.00  0.00  3.873579 L, Lx,Ly,Lz in global orthogonal system
  4.07877186E-03  0.E+000.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  4.26550825E-02  0.E+000.E+00  0.E+00
  0.E+00  0.E+00
  0.E+00  0.E+005.37754752E-03  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  0.E+00  0.E+00   -1.70985033E-03  0.E+00
  0.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  2.51575769E-03  0.E+000.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  4.89941545E-03  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  0.E+00  0.E+008.15368166E-01  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  0.E+00  0.E+00
  4.26550825E-02  0.E+000.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  9.63702371E-01  0.E+000.E+00  0.E+00
  0.E+00  0.E+00
  0.E+00  0.E+00   -1.70985033E-03  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  0.E+00  0.E+005.08865453E-03  0.E+00
  0.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  4.89941545E-03  0.E+000.E+00  0.E+00
  0.E+00  0.E+000.E+00  0.E+00
  9.75544909E-01  0.E+00
~
Now if I want to perform calculations for Sm2+, so I have to put occupancy
1 for ml=-3, -2,-1,0,1,2 and 0 for ml=3. Now my question is there are 14
terms for ml=-3, -2 and so on. Which term should be replaced by 1 among the
14 terms and after replacing it how to do non magnetic GGA+U+SO
calculations for the set occupancy. Any suggestion would be of great help
to me.

Anup Pradhan Sakhya (Ph.D.)
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