When I performed the job using charge file obtained from previous work using 1X1X1 k-mesh to calculate band strcture of graphene 7X7 system (17AX17AX20A), the program stopped showing the following message.
To use sufficient amount of memory, I changed core up to 128, but it still doesn't work well.
A1 = ( 17.1626000000, 0.0000000000, 0.0000000000)
A2 = ( -8.5813000000, 14.8632475900, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.0000000000)
Subroutine PRICEL returns following result:
Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
Warning from LATTYP: Got some problem with cell dimensions!
Tried to take original basis but could not verify dimensions!
LATTYP: Found a simple monoclinic cell.
ALAT = 4.2465459114
B/A-ratio = 4.7097100602
C/A-ratio = 1.5275297798
COS(beta) = -0.9819798563
Lattice vectors:
A1 = ( -0.0000510993, -4.2465459111, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -20.0000000000)
A3 = ( 1.2259744115, 6.3698188667, 0.0000000000)
49 primitive cells build up your supercell.
What's wrong with it and what should I do for it?
What's the meaning of "49 primitive cells build up" above?
Thanks for your help in advance.
Regards,
Luke
error in band structure calculation
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luke419
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error in band structure calculation
Last edited by luke419 on Tue May 29, 2012 4:42 am, edited 1 time in total.
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Danny
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error in band structure calculation
Apparently the hexagonal cell is not recognised, have you tried using the sharp angle (60?) between A1 and A2?
wrt the memory: increasing the number of cores may not help since you need an amount of memory given in outcar for each core. (+ memory for communication)
So to increase your memory/core ratio you should look into running full nodes, but only using half the cores)
wrt to 49:
49=7x7
Danny
wrt the memory: increasing the number of cores may not help since you need an amount of memory given in outcar for each core. (+ memory for communication)
So to increase your memory/core ratio you should look into running full nodes, but only using half the cores)
wrt to 49:
49=7x7
Danny
Last edited by Danny on Tue May 29, 2012 11:27 am, edited 1 time in total.
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luke419
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- Posts: 37
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- License Nr.: 141 (vasp.4.6+paw)
error in band structure calculation
Hello, Danny?
1. I am changing the unit cell length little by llttle to simulate tesile process.
Thus, the shape will be deviated from hexagonal structure as the work goes and the calculations for it are done independently for system (fixed volume) of each point.
2. Should I assign an amount of memory manually in INCAR if more memory is needed than default size of memory?
Otherwise, VASP use a suitable size of memory automatically if the resource is available?
Thanks for your help in advance.
Young
1. I am changing the unit cell length little by llttle to simulate tesile process.
Thus, the shape will be deviated from hexagonal structure as the work goes and the calculations for it are done independently for system (fixed volume) of each point.
2. Should I assign an amount of memory manually in INCAR if more memory is needed than default size of memory?
Otherwise, VASP use a suitable size of memory automatically if the resource is available?
Thanks for your help in advance.
Young
Last edited by luke419 on Thu May 31, 2012 4:11 am, edited 1 time in total.