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[交流] vasp 论坛自旋轨道耦合效应（SOC ）问题集锦,有问题的时候大家可以看看这个 已有6人参与

Starting NonCollinear NEB calculations

Postby Neutrino » Thu Sep 15, 2011 1:39 am

Hi ,
I posted this question in the "physics questions" forum , but then realized that it is more appropriate to be posted here.

As the manual recommended, I started with non-spin calculations (ISPIN=1) to generate WAVECAR and CHGCAR for each image of my NEB calculations. Then I tried to restart the job and turnning on the non-collinear calculations. I set
ISTART=2 ; ICHARG = 1
LNONCOLLINEAR=.TRUE.
I also set NBANDS, NGX,NGY,NGZ,NGXF, NGYF,NGZF manually so that both calculations match each other. In spite of that the job stops with message:
ERROR: while reading WAVECAR, plane wave coefficients changed.
Any hints are appreciated!

As another question, does it hurt if I start the noncollinear calculations from scratch by setting:
ISTART=0 ; ICHARG = 2

Last edited by Neutrino on Thu Sep 15, 2011 1:39 am, edited 1 time in total.
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Starting NonCollinear NEB calculations

Postby admin » Fri Sep 16, 2011 4:50 pm

as in the non-collinear run all symmetry is reduced, it may well be that some of the PW coefficients have changed. In this case it would be much safer to start with ISTART=0 in order to avoid that coefficients are read from WAVECAR that do not match the basis functions generated for the non-collinear run

Last edited by admin on Fri Sep 16, 2011 4:50 pm, edited 1 time in total.
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http://cms.mpi.univie.ac.at/vasp ... 150&p=10150

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How to accelerate SOC + HSE06 calculation?


How to accelerate SOC + HSE06 calculation?

Postby jzzhao » Fri Jun 04, 2010 7:47 am

Hi, all vasp users and developers,

I'm now tring to calculate some semiconductors materials with Spin-Orbital Coupling (SOC) and
Hybride Functional (HSE06) method in Vasp 5.2. I'm in trouble about this type calculation,
and ask for your help.


My calculation process is:

First, general static DFT calculation.
Second, standart SOC calculation (LSORBIT=T), and obtain the WAVECAR file.
Third, based on this WAVECAR file, add LHFCALC = .TRUE. and other related HF parameters to perform HF type calculation.


Here are my SOC + HF input files:

======== INCAR ====================================================
ENCUT = 350
LMAXMIX=6

LSORBIT=T

ISTART = 1
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
#ENCUTFOCK = 0
#NKRED = 2

======== KPOINTS ==================================================
Auto
0
Gamma
8 8 8
0 0 0

======= POSCAR ====================================================
Cd As Ge
1.00000000000000
-2.9596082483964499 2.9596082483964552 6.0150253167398420
2.9596082483964552 -2.9596082483964525 6.0150253167398402
2.9596082483964539 2.9596082483964539 -6.0150253167398411
2 4 2
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500000000000000 0.2500000000000000 0.5000000000000000
0.3750000000000000 0.3566726093521447 0.4816726093521447
0.8750000000000000 0.8933273906478553 0.5183273906478553
0.6433273906478553 0.1250000000000000 0.0183273906478553
0.1066726093521447 0.6250000000000000 0.9816726093521447
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2500000000000000 0.7500000000000000 0.5000000000000000

========= POTCAR ==================================================
potpaw_PBE for every element.




My calculating enviroment is a blade-based system:

Each node contains four AMD Opteron Quad-Core 64-bit processors (16 cores in all) on a
single board, as an SMP unit. The core frequency is 2.3 GHz and supports 4 floating-point
operations per clock period with a peak performance of 9.2 GFLOPS/core or 128 GFLOPS/node.
Each node contains 32 GB of memory. The memory subsystem has a 1.0 GHz HyperTransport
system Bus, and 2 channels with 667 MHz DDR2 DIMMS. Each socket possesses an independent
memory controller connected directly to an L3 cache.



I used 4 nodes(total 64 CPUs) to perform this calculation, but one electronic step is
NOT done with more than 20 hours. In order to accelerate the calculation, I also try
to uncomment the #ENCUTFOCK = 0 and #NKRED = 2, but there is an error about memory:

----------------------------------------------------------------------------------
forrtl: severe (41): insufficient virtual memory
Image PC Routine Line Source
libintlc.so.5 00002B102C3703A6 Unknown Unknown Unknown
libintlc.so.5 00002B102C36F338 Unknown Unknown Unknown
libifcore.so.5 00002B102BD2829E Unknown Unknown Unknown
libifcore.so.5 00002B102BCB2DA4 Unknown Unknown Unknown
libifcore.so.5 00002B102BCEF6EF Unknown Unknown Unknown
libifcore.so.5 00002B102BCEF5DF Unknown Unknown Unknown
vasp5.2 00000000005CC44A Unknown Unknown Unknown
vasp5.2 00000000005CBC26 Unknown Unknown Unknown
vasp5.2 00000000004293D0 Unknown Unknown Unknown
vasp5.2 000000000040A3E2 Unknown Unknown Unknown
libc.so.6 0000003D58A1C3FB Unknown Unknown Unknown
vasp5.2 000000000040A32A Unknown Unknown Unknown
MPI process terminated unexpectedly
----------------------------------------------------------------------------------



So, I have two questions:

1. Are there some parameters I don't sensibly used? In order to accelerate the calculation
and reduce the demand for computing resources, which parameters should be adjusted?

2. In Vasp 5.2, is the calculation with a combination of SOC and HF stable and reliable?
If yes, how much the computing resources are needed for this type calculation?


I'm looking forward to your reply, Thank you very much!

Last edited by jzzhao on Fri Jun 04, 2010 7:47 am, edited 1 time in total.
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How to accelerate SOC + HSE06 calculation?

Postby admin » Thu Jul 01, 2010 9:02 am

sorry, NKRED and ENCUTFOCK cannot lead to the errors you show if they are set properly (it seems that an error message cannot be written due to problems with the libraries )
1) the most efficient way to speed up HF calculations in fact is to set NKRED
2) yes, this depends on the size of your system. pelase note that SOC calculations do not use any symmetry, which increases the memory demand significanlty, especially if you compare to to runs with highly symmetric cells.

http://cms.mpi.univie.ac.at/vasp ... ?f=4&t=7516
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DOS in noncollinear calculation?

Postby zlujpdavid » Mon Oct 17, 2005 4:17 am

When I tried to look at the density of state after noncollinear caculation, the DOSCAR just gave half of the density of state information(only upspin). And it was said that my calculation is non- spinpolarized when I ran split_dos. It is not true. I did set ISPIN=2 and OUTCAR gave magnetic moment for all the atoms. What is the reason for DOSCAR only giving part of the DOS information? How to get the complete DOS information in noncollinear calculation?

Last edited by zlujpdavid on Mon Oct 17, 2005 4:17 am, edited 1 time in total.
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Hm, which LORBIT did you set? Maybe try LORBIT = 11 or 12 ...

Last edited by Veronika on Mon Oct 24, 2005 7:52 am, edited 1 time in total.
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DOS in noncollinear calculation?

Postby zlujpdavid » Tue Oct 25, 2005 10:32 pm

Usually, I set LORBIT =.TRUE. if I want to incude spin-obital coupling. For many times, I just did noncollinear calculation by setting LNONCOLLINEAR=.TRUE. with setting LORBIT. It is not necessary to set LORBIT, isn't it?

Last edited by zlujpdavid on Tue Oct 25, 2005 10:32 pm, edited 1 time in total.
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DOS in noncollinear calculation?

Postby Veronika » Fri Nov 04, 2005 7:01 am

If you run with vasp 4.6 or higher you should use the integer numbers for LORBIT as described in the manual (http://cms.mpi.univie.ac.at/vasp/vasp/node113.html) ... The exact interplay between LORBIT and LNONCOLLINEAR I do not know but I suggest to set LORBIT if you want to get more information on the DOS ...

Last edited by Veronika on Fri Nov 04, 2005 7:01 am, edited 1 time in total.
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DOS in noncollinear calculation?

Postby windiks » Fri Nov 04, 2005 10:43 am

Dear all,

the terms "spin up" and "spin down" do not exist in the concept of noncolinear magnetism or spin-orbit calculations. You obtain a magnetisation density only as defined in the paper of Hobbs, Kresse and Hafner PRB 62(17), 1156 (2000). The paper explaines how the concept of noncolinear magnetism within the local spin density theory is implemented in VASP.
As far as I know, the DOS is calculated from that magnetization density and, hence, you do not get a DOS for spin-up and spin-down states. Furthermore, the tag ISPIN has nothing to do with the tags LORBIT and LNONCOLLINEAR!
But you can calculated noncolinear magnetic moments without taking into account spin orbit coupling (i.e. LNONCOLLINEAR=.TRUE. and LORBIT=.FALSE. is possible).

Again, do not mix the terms "spin-polarized calculations" with "calculations of noncolinear magnetism". Both calculations are based on completely different concepts!

Regards,
René

Last edited by windiks on Fri Nov 04, 2005 10:43 am, edited 1 time in total.
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DOS in noncollinear calculation?

Postby admin » Wed Nov 16, 2005 1:13 pm

for non-collinear magnetism, the second block of data in DOSCAR
contains
E, and 4 columns for each, s,p,d, giving:
rho, m_x, m_y, m_z
with m....magnetisation

Last edited by admin on Wed Nov 16, 2005 1:13 pm, edited 1 time in total.
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DOS in noncollinear calculation?

Postby lahaye » Tue Dec 26, 2006 12:20 am

I did a NON-Collinear / LSORBIT=.TRUE. / ISPIN=2 calculation,
and the second block in DOSCAR has for each atom NEDOS
rows with 37 columns. The first column is clearly the DOS energy,
but what are the other 36 columns?

Thanks,
Rob.

Last edited by lahaye on Tue Dec 26, 2006 12:20 am, edited 1 time in total.
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DOS in noncollinear calculation?

Postby admin » Wed Dec 27, 2006 10:57 am

my last posting answers your question.
Energy , 9x4 entries for the decomposed local DOS of each atom.

As already pointed out by Rene (2 postings above), it makes absolutely NO SENSE to set ISPIN=2 (up and down) for non-clollinear runs, therfore this tag is ignored when it s read from INCAR.

Last edited by admin on Wed Dec 27, 2006 10:57 am, edited 1 time in total.
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DOS in noncollinear calculation?

Postby wellsdm » Mon Feb 11, 2008 9:28 pm

I have been doing f-electron LS-coupling runs can you explain the make-up of the DOS in that case? i have what seems to be 37 columns (E+rho,mx,my,mz for each s,p,d) then a second line of another 28 before i get another line starting with an understandable energy value. Can you please explain this. if the second line is the f-electron components, why is the first number formatted more like energy (0.000 instead of 0.0000E+00 like the others)

Last edited by wellsdm on Mon Feb 11, 2008 9:28 pm, edited 1 time in total.
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DOS in noncollinear calculation?

Postby jermysmart » Wed May 25, 2011 11:27 am

whether I can get a spin-up-DOS and spin-down-DOS invovling SOC by projecting DOS to up and down

Last edited by jermysmart on Wed May 25, 2011 11:27 am, edited 1 time in total.
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DOS in noncollinear calculation?

Postby chelman » Thu Oct 27, 2011 5:44 pm

Dear head admin: Following this thread, I would like to know if the file vasprun.xml contain the same information that DOSCAR. if it's true, then p4v can read it? how?
Thanks!

Last edited by chelman on Thu Oct 27, 2011 5:44 pm, edited 1 time in total.
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Newbie Posts: 10Joined: Fri Mar 11, 2011 4:58 pmLocation: Buenos Aires, Argentina





DOS in noncollinear calculation?

Postby admin » Fri Oct 28, 2011 1:04 pm

Yes. p4v/control/Electronic/LocalDOS+bands control

Last edited by admin on Fri Oct 28, 2011 1:04 pm, edited 1 time in total.
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DOS in noncollinear calculation?

Postby yywang » Mon Apr 01, 2013 6:40 am

[quote="jermysmart"]whether I can get a spin-up-DOS and spin-down-DOS invovling SOC by projecting DOS to up and down[/quote]

I also want to know the answer, and how to project DOS to up and down. Has your problem been solved?

Last edited by yywang on Mon Apr 01, 2013 6:40 am, edited 1 time in total.

http://cms.mpi.univie.ac.at/vasp ... =466&p=9414
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Spin orbit coupling energy

Postby ido » Tue Aug 27, 2013 9:59 am

Hello,

Sorry for my following naive question...

1) If I do a spin-orbit coupling calculation, does the line:

energy without entropy= -64.80983412 energy(sigma->0) = -64.80998344

inculdes the spin-orbit coupling energy?

2) How can I get only the spin-orbit coupling energy of the system?

3) While doing a calculation with ISPIN=2 from scratch and then use ICHARG = 11 with LSORBIT = .TRUE. is equivalent to a self-consistent calculation with ISPIN = 1 and LSORBIT = .TRUE. from scratch?

THANKS FROM ADVANCED!!!

Last edited by ido on Tue Aug 27, 2013 9:59 am, edited 1 time in total.
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Spin orbit coupling energy

Postby admin » Tue Sep 03, 2013 9:56 am

1) no, this includes the extrapolation of the electronic entropy term to T=0
2) I suppose by doing the -otherwise- identical calc with/without SOC.
3) if LSORBIT=.True. non-collinear magnetism is used, i.e. there are
4 spinors and ISPIN=2 is ignored.
http://cms.mpi.univie.ac.at/vasp ... 661&p=13720
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