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[求助] 關(guān)于使用siesta計(jì)算ordern的參數(shù)設(shè)置和問(wèn)題解決已有1人參與

siesta新手想試一下做ordern的計(jì)算，修改參數(shù)成 SolutionMethod=ordern后，計(jì)算了TiN體系的能量。返回了這樣的錯(cuò)誤。求大神指導(dǎo)！！需要設(shè)置其他的參數(shù)嗎？ordern計(jì)算需要注意什么問(wèn)題呢。手冊(cè)上有句話是說(shuō)ordern subsystem is quite fragile and only works for systems with clearly separated occupied and empty states. Note also that the option to compute the potential automatically does not yet work in parallel.
下面是返回的錯(cuò)誤提示。
Cannot do O(N) with k-points.
Stopping Program from Node: 3
Cannot do O(N) with k-points.
Stopping Program from Node: 3
Cannot do O(N) with k-points.
Stopping Program from Node: 2
Cannot do O(N) with k-points.
Stopping Program from Node: 2
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 3 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
libpthread.so.0 00002B32BCC635AD  Unknown             Unknown  Unknown
siesta          00000000014560DB  Unknown             Unknown  Unknown
siesta          0000000001455903  Unknown             Unknown  Unknown
siesta          000000000056E409  Unknown             Unknown  Unknown
siesta          00000000006A06A8  Unknown             Unknown  Unknown
siesta          000000000054223B  Unknown             Unknown  Unknown
siesta          000000000056D501  Unknown             Unknown  Unknown
siesta          000000000079A07F  Unknown             Unknown  Unknown
siesta          0000000000418ECC  Unknown             Unknown  Unknown
libc.so.6       00002B32BDA97CDD  Unknown             Unknown  Unknown
siesta          0000000000418DC9  Unknown             Unknown  Unknown
forrtl: severe (28): CLOSE error, unit 13, file "Unknown"
Image             PC             Routine          Line       Source
siesta          00000000014FE11A  Unknown             Unknown  Unknown
siesta          00000000014FCC16  Unknown             Unknown  Unknown
siesta          00000000014A9D70  Unknown             Unknown  Unknown
siesta          000000000145EE0E  Unknown             Unknown  Unknown
siesta          00000000014625C1  Unknown             Unknown  Unknown
siesta          00000000014641F2  Unknown             Unknown  Unknown
libpthread.so.0 00002B32BCC64500  Unknown             Unknown  Unknown
libpthread.so.0 00002B32BCC635AD  Unknown             Unknown  Unknown
siesta          00000000014560DB  Unknown             Unknown  Unknown
siesta          0000000001455903  Unknown             Unknown  Unknown
siesta          000000000056E409  Unknown             Unknown  Unknown
siesta          00000000006A06A8  Unknown             Unknown  Unknown
siesta          000000000054223B  Unknown             Unknown  Unknown
siesta          000000000056D501  Unknown             Unknown  Unknown
siesta          000000000079A07F  Unknown             Unknown  Unknown
siesta          0000000000418ECC  Unknown             Unknown  Unknown
libc.so.6       00002B32BDA97CDD  Unknown             Unknown  Unknown
siesta          0000000000418DC9  Unknown             Unknown  Unknown
Cannot do O(N) with k-points.
Stopping Program from Node: 1
Cannot do O(N) with k-points.
Stopping Program from Node: 1
[node08:16898] 2 more processes have sent help message help-mpi-api.txt / mpi-abort
[node08:16898] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
下面試我的輸入文件
SystemName          TiN
SystemLabel          TiN
NumberOfSpecies       2
NumberOfAtoms       8
%block ChemicalSpeciesLabel
  1  22  Ti
  2  7 N
%endblock ChemicalSpeciesLabel
%block    PAO.BasisSize
  N    DZP
%endblock  PAO.BasisSize
%block PAO.Basis
Ti 5    1.91
n=3 0 1 E    93.95    5.20
5.69946662616249
1.00000000000000
n=3 1 1 E    95.47    5.20
5.69941339465994
1.00000000000000
n=4 0 2 E    96.47    5.60
6.09996398975307       5.09944363262274
1.00000000000000       1.00000000000000
n=3 2 2 E    46.05    4.95
5.94327035784617       4.70009988294302
1.00000000000000       1.00000000000000
n=4 1 1 E    0.50    1.77
3.05365979938936
1.00000000000000
%endblock PAO.Basis
LatticeConstant    4.30 Ang
%block LatticeVectors
1.000  0.000  0.000
0.000  1.000  0.000
0.000  0.000  1.000
%endblock LatticeVectors
MeshCutoff       150.0 Ry
DM.MixingWeight    0.3
DM.NumberPulay    3
DM.Tolerance       1.d-4
kgridcutoff       10. Ang
ElectronicTemperature  25 meV
xc.functional       GGA
xc.authors          PBE
MD.TypeOfRun       CG
SolutionMethod       OrderN
WriteEigenvalues    true
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
   0.000000000       0.000000000       0.000000000    1
   0.000000000       0.500000000       0.500000000    1
   0.500000000       0.000000000       0.500000000    1
   0.500000000       0.500000000       0.000000000    1
   0.500000000       0.500000000       0.500000000    2
   0.500000000       0.000000000       0.000000000    2
   0.000000000       0.500000000       0.000000000    2
   0.000000000       0.000000000       0.500000000    2
%endblock AtomicCoordinatesAndAtomicSpecies
COOP.write T

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1樓 2015-09-24 09:02:52

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charleslian

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【答案】應(yīng)助回帖

感謝參與，應(yīng)助指數(shù) +1

OrderN只能用一個(gè)gamma點(diǎn)，說(shuō)明書(shū)應(yīng)該挺清楚了。

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2樓2015-09-24 09:54:06

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引用回帖:

2樓: Originally posted by charleslian at 2015-09-24 09:54:06
OrderN只能用一個(gè)gamma點(diǎn)，說(shuō)明書(shū)應(yīng)該挺清楚了。

那請(qǐng)問(wèn)是我的輸入文件里設(shè)置多于一個(gè)gamma點(diǎn)才出現(xiàn)錯(cuò)誤嗎？怎么知道我設(shè)置了幾個(gè)gamma點(diǎn)？

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3樓2015-09-24 16:24:51

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charleslian

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【答案】應(yīng)助回帖

Kgridcutoff 那一項(xiàng)，實(shí)際上對(duì)應(yīng)了多個(gè)k點(diǎn)

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4樓2015-09-25 12:14:46

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引用回帖:

4樓: Originally posted by charleslian at 2015-09-25 12:14:46
Kgridcutoff 那一項(xiàng)，實(shí)際上對(duì)應(yīng)了多個(gè)k點(diǎn)

請(qǐng)問(wèn)如何修改呢？把Kgridcutoff改成1就行嗎？聽(tīng)導(dǎo)師說(shuō)可能單胞太小了。但我看看官方給出的例子有一個(gè)計(jì)算H2O ordern的，那個(gè)原子數(shù)也少。還有kridcutoff和kgridMonkhorstpack 有什么不一樣？請(qǐng)高人指教。下面附上H20 ORDERN 的例子fdf文件。這個(gè)可以算出來(lái)。

SystemName       Water molecule, using order-N method
SystemLabel       h2o
NumberOfAtoms    3
NumberOfSpecies    2

%block ChemicalSpeciesLabel
1  8  O    # Species index, atomic number, species label
2  1  H
%endblock ChemicalSpeciesLabel

AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000  0.000  0.000  1
0.757  0.586  0.000  2
-0.757  0.586  0.000  2
%endblock AtomicCoordinatesAndAtomicSpecies

SolutionMethod ordern

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5樓2015-09-25 15:12:16

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