[Smeagol-discuss] for error in H1 matrix

[Barraza-lopez, Salvador]

Hi Joonho, 
I think it has to do with the basis you are using. The rank (dimension of the space) is extremely small. Do you have a good sense of the basis? I may suggest that you tr to reproduce bulk properties with your basis, or tune it accordingly before using it for a transport run. 

Best regards, 
-Salvador. 

----- Original Message ----- 
From: "김명자" <mjkim9799 at gmail.com> 
To: smeagol-discuss at lists.tchpc.tcd.ie 
Sent: Thursday, June 4, 2009 5:37:35 PM GMT -05:00 US/Canada Eastern 
Subject: [Smeagol-discuss] for error in H1 matrix 


Dear folks 

Does anyone have experience like this error message? 

What is the condition number of the "H1" matrix? 

Best wishes, 

Joonho 





* Maximum dynamic memory allocated = 3 MB 

siesta: =============================== 
SMEAGOL Bias step = 0, V = 0.000 Ry 
Begin CG move = 0 
=============================== 

InitMesh: MESH = 72 x 72 x 240 = 1244160 
InitMesh: Mesh cutoff (required, used) = 180.000 195.510 Ry 

* Maximum dynamic memory allocated = 124 MB 
gensvd: Leads decimation 
gensvd: Dim of H1 and S1 : 32 
gensvd: Rank of H1: 2 
gensvd: Rank of (H1,S1): 6 
gensvd: Decimated states: 24 
gensvd: Decimation from the right 
gensvd: Leads decimation 
gensvd: Dim of H1 and S1 : 32 
gensvd: Rank of H1: 2 
gensvd: Rank of (H1,S1): 6 
gensvd: Decimated states: 24 
gensvd: Decimation from the right 
8 9 9 
(3.48733434912626,-1.576104821674033E-032) final 
(-1747.58310064290,-1.189585587167939E-014) 
(-455.332041441069,1.255826935932932E-013) (167.182139557154,379.434979978534) 
(167.182139557154,-379.434979978533) (381.609038170988,1.015623063478173E-034) 
(-59.3289278794663,-4.932691487474435E-032) 
(29.3940873983586,-2.238656040886106E-026) 
(-7.44465331816192,-6.641105713174310E-034) 
(3.48733434912626,-1.576104821674033E-032) 
(0.344116611181274,-1.157308559633243E-022) 
(-0.356694324889037,-7.969416444351215E-022) 
(1.016136150793805E-002,-6.082850634004807E-023) 
(-7.928860056924909E-003,-3.150203658238540E-021) 
(6.335941025182927E-005,6.810373612555101E-021) 
(-1.947439673186178E-005,-1.720374725608583E-005) 
(-1.947439673186180E-005,1.720374725608583E-005) 
The condition number of the matrix H1 was too large 
The Matrix is possibly singular 
(1.79549012562143,0.000000000000000E+000) 1 0 

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-- 
Salvador Barraza-Lopez 
Postdoctoral Fellow 
School of Physics 
The Georgia Institute of Technology 

Office N205 
837 State Street Atlanta, Georgia 30332-0430 U.S.A 
Tel: (404) 894-0892 Fax: (404) 894-9958 
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