m_z > 0?

[Nikita Astrakhantsev]

Dear mVMC developers,

I am trying my system away from the SU(2)--symmetric point. I know, that in order to switch off total spin projection, I need to apply NSPGaussLeg 1.

Now I want to consider total magnetization m_z > 0. I try to employ the Modpara.def file like this:

--------------------
Model_Parameters   0
--------------------
VMC_Cal_Parameters
--------------------
CDataFileHead  zvo
CParaFileHead  zqp
--------------------
NVMCCalMode    0
--------------------
NDataIdxStart  1
NDataQtySmp    1
--------------------
Nsite          ...
Ncond         0
2Sz            2
NSPGaussLeg    1
NSPStot        2
NMPTrans       ...
NSROptItrStep  1000
DSROptRedCut   0.0010000000
DSROptStaDel   0.0200000000
DSROptStepDt   0.0200000000
NVMCWarmUp     10
NVMCInterval   1
NVMCSample     3000
NExUpdatePath  2
RndSeed        1
NSplitSize     1
NExUpdatePath  2
NExUpdatePath  2
NStore         0
NSRCG          1

But the code crushes saying the file is incomplete. But it works perfectly if I set 2 Sz = 0.

Could you please clarify, what parameters should I employ in this case to obtain non-zero magnetization sector? Thanks a lot!

Best wishes,
Nikita

[RuQing Xu]

I'm not sure if this is the cause but genetic pair-product orbitals are needed for 2Sz!=0 computations. I would suggest running vmcdry.out with 2Sz=2 in its input and compare the generated file structure. Hope it helps.

…

On Reiwa 2 Oct 26, Mon at 9:46 PM Nikita Astrakhantsev < ***@***.***> wrote: Dear mVMC developers, I am trying my system away from the SU(2)--symmetric point. I know, that in order to switch off total spin projection, I need to apply NSPGaussLeg 1. Now I want to consider total magnetization m_z > 0. I try to employ the Modpara.def file like this: -------------------- Model_Parameters 0 -------------------- VMC_Cal_Parameters -------------------- CDataFileHead zvo CParaFileHead zqp -------------------- NVMCCalMode 0 -------------------- NDataIdxStart 1 NDataQtySmp 1 -------------------- Nsite ... Ncond 0 2Sz 2 NSPGaussLeg 1 NSPStot 2 NMPTrans ... NSROptItrStep 1000 DSROptRedCut 0.0010000000 DSROptStaDel 0.0200000000 DSROptStepDt 0.0200000000 NVMCWarmUp 10 NVMCInterval 1 NVMCSample 3000 NExUpdatePath 2 RndSeed 1 NSplitSize 1 NExUpdatePath 2 NExUpdatePath 2 NStore 0 NSRCG 1 But the code crushes saying the file is incomplete. But it works perfectly if I set 2 Sz = 0. Could you please clarify, what parameters should I employ in this case to obtain non-zero magnetization sector? Thanks a lot! Best wishes, Nikita — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#20>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AB4GUGQSLOF5NRNZ3VLX7DTSMVVSPANCNFSM4S7KQD5Q> .

[Nikita Astrakhantsev]

Thanks a lot!