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- From: Lingzhu Kong <kongl@physics.rutgers.edu>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] restart from wave function for large systems
- Date: Tue, 1 Dec 2009 11:33:09 -0500
Hi Delaveau,
Here is my input file and I am running abinit 5.8.3.
Thanks!
ixc 11
iscf 7
prtwf 1
# Parallelization block
wfoptalg 4
nloalg 4
fftalg 401
iprcch 0
intxc 0
istwfk 8*1
fft_opt_lob 2
npband 8
npfft 1
paral_kgb 1
# Parallelization block
ecut 25.0
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00
rprim 0.0000000000E+00 2.4466284650E+01 2.4466284650E+01
2.4466284650E+01 0.0000000000E+00 2.4466284650E+01
2.4466284650E+01 2.4466284650E+01 0.0000000000E+00
nband 256
ntypat 4
znucl 6 1 8 30
natom 108
typat 48*1 24*2 26*3 8*4 2*2
kptopt 3
ngkpt 2 2 2
nshiftk 1
shiftk 0.0 0.0 0.0
nstep 3
toldfe 1.0d-6
diemac 2.0
diemix 0.5
xred
1.1154000000E-01 1.1154000000E-01 3.8846000000E-01
1.1154000000E-01 3.8846000000E-01 1.1154000000E-01
1.1154000000E-01 3.8846000000E-01 3.8846000000E-01
2.6770000000E-02 2.6770000000E-02 4.0731000000E-01
2.6770000000E-02 2.6770000000E-02 5.3915000000E-01
2.6770000000E-02 4.0731000000E-01 2.6770000000E-02
2.6770000000E-02 4.0731000000E-01 5.3915000000E-01
2.6770000000E-02 5.3915000000E-01 2.6770000000E-02
2.6770000000E-02 5.3915000000E-01 4.0731000000E-01
3.8846000000E-01 1.1154000000E-01 1.1154000000E-01
3.8846000000E-01 1.1154000000E-01 3.8846000000E-01
3.8846000000E-01 3.8846000000E-01 1.1154000000E-01
4.0731000000E-01 2.6770000000E-02 2.6770000000E-02
4.0731000000E-01 2.6770000000E-02 5.3915000000E-01
4.0731000000E-01 5.3915000000E-01 2.6770000000E-02
4.4627000000E-01 4.4627000000E-01 5.3730000000E-02
4.4627000000E-01 5.3730000000E-02 4.4627000000E-01
4.4627000000E-01 5.3730000000E-02 5.3730000000E-02
4.6085000000E-01 5.9269000000E-01 9.7323000000E-01
4.6085000000E-01 9.7323000000E-01 5.9269000000E-01
4.6085000000E-01 9.7323000000E-01 9.7323000000E-01
5.3730000000E-02 4.4627000000E-01 4.4627000000E-01
5.3730000000E-02 4.4627000000E-01 5.3730000000E-02
5.3730000000E-02 5.3730000000E-02 4.4627000000E-01
5.3915000000E-01 2.6770000000E-02 2.6770000000E-02
5.3915000000E-01 2.6770000000E-02 4.0731000000E-01
5.3915000000E-01 4.0731000000E-01 2.6770000000E-02
5.5373000000E-01 5.5373000000E-01 9.4627000000E-01
5.5373000000E-01 9.4627000000E-01 5.5373000000E-01
5.5373000000E-01 9.4627000000E-01 9.4627000000E-01
5.9269000000E-01 4.6085000000E-01 9.7323000000E-01
5.9269000000E-01 9.7323000000E-01 4.6085000000E-01
5.9269000000E-01 9.7323000000E-01 9.7323000000E-01
6.1154000000E-01 6.1154000000E-01 8.8846000000E-01
6.1154000000E-01 8.8846000000E-01 6.1154000000E-01
6.1154000000E-01 8.8846000000E-01 8.8846000000E-01
8.8846000000E-01 6.1154000000E-01 6.1154000000E-01
8.8846000000E-01 6.1154000000E-01 8.8846000000E-01
8.8846000000E-01 8.8846000000E-01 6.1154000000E-01
9.4627000000E-01 5.5373000000E-01 5.5373000000E-01
9.4627000000E-01 5.5373000000E-01 9.4627000000E-01
9.4627000000E-01 9.4627000000E-01 5.5373000000E-01
9.7323000000E-01 4.6085000000E-01 5.9269000000E-01
9.7323000000E-01 4.6085000000E-01 9.7323000000E-01
9.7323000000E-01 5.9269000000E-01 4.6085000000E-01
9.7323000000E-01 5.9269000000E-01 9.7323000000E-01
9.7323000000E-01 9.7323000000E-01 4.6085000000E-01
9.7323000000E-01 9.7323000000E-01 5.9269000000E-01
3.4410000000E-01 4.5100000000E-02 4.5100000000E-02
3.4410000000E-01 4.5100000000E-02 5.6570000000E-01
3.4410000000E-01 5.6570000000E-01 4.5100000000E-02
4.3430000000E-01 6.5590000000E-01 9.5490000000E-01
4.3430000000E-01 9.5490000000E-01 6.5590000000E-01
4.3430000000E-01 9.5490000000E-01 9.5490000000E-01
4.5100000000E-02 3.4410000000E-01 4.5100000000E-02
4.5100000000E-02 3.4410000000E-01 5.6570000000E-01
4.5100000000E-02 4.5100000000E-02 3.4410000000E-01
4.5100000000E-02 4.5100000000E-02 5.6570000000E-01
4.5100000000E-02 5.6570000000E-01 3.4410000000E-01
4.5100000000E-02 5.6570000000E-01 4.5100000000E-02
5.6570000000E-01 3.4410000000E-01 4.5100000000E-02
5.6570000000E-01 4.5100000000E-02 3.4410000000E-01
5.6570000000E-01 4.5100000000E-02 4.5100000000E-02
6.5590000000E-01 4.3430000000E-01 9.5490000000E-01
6.5590000000E-01 9.5490000000E-01 4.3430000000E-01
6.5590000000E-01 9.5490000000E-01 9.5490000000E-01
9.5490000000E-01 4.3430000000E-01 6.5590000000E-01
9.5490000000E-01 4.3430000000E-01 9.5490000000E-01
9.5490000000E-01 6.5590000000E-01 4.3430000000E-01
9.5490000000E-01 6.5590000000E-01 9.5490000000E-01
9.5490000000E-01 9.5490000000E-01 4.3430000000E-01
9.5490000000E-01 9.5490000000E-01 6.5590000000E-01
1.3372000000E-01 1.3372000000E-01 3.0490000000E-01
1.3372000000E-01 1.3372000000E-01 4.2766000000E-01
1.3372000000E-01 3.0490000000E-01 1.3372000000E-01
1.3372000000E-01 3.0490000000E-01 4.2766000000E-01
1.3372000000E-01 4.2766000000E-01 1.3372000000E-01
1.3372000000E-01 4.2766000000E-01 3.0490000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
3.0490000000E-01 1.3372000000E-01 1.3372000000E-01
3.0490000000E-01 1.3372000000E-01 4.2766000000E-01
3.0490000000E-01 4.2766000000E-01 1.3372000000E-01
4.2766000000E-01 1.3372000000E-01 1.3372000000E-01
4.2766000000E-01 1.3372000000E-01 3.0490000000E-01
4.2766000000E-01 3.0490000000E-01 1.3372000000E-01
5.7234000000E-01 6.9510000000E-01 8.6628000000E-01
5.7234000000E-01 8.6628000000E-01 6.9510000000E-01
5.7234000000E-01 8.6628000000E-01 8.6628000000E-01
6.9510000000E-01 5.7234000000E-01 8.6628000000E-01
6.9510000000E-01 8.6628000000E-01 5.7234000000E-01
6.9510000000E-01 8.6628000000E-01 8.6628000000E-01
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
8.6628000000E-01 5.7234000000E-01 6.9510000000E-01
8.6628000000E-01 5.7234000000E-01 8.6628000000E-01
8.6628000000E-01 6.9510000000E-01 5.7234000000E-01
8.6628000000E-01 6.9510000000E-01 8.6628000000E-01
8.6628000000E-01 8.6628000000E-01 5.7234000000E-01
8.6628000000E-01 8.6628000000E-01 6.9510000000E-01
2.0657600000E-01 2.0657600000E-01 2.0657600000E-01
2.0657600000E-01 2.0657600000E-01 3.8027200000E-01
2.0657600000E-01 3.8027200000E-01 2.0657600000E-01
3.8027200000E-01 2.0657600000E-01 2.0657600000E-01
6.1972800000E-01 7.9342400000E-01 7.9342400000E-01
7.9342400000E-01 6.1972800000E-01 7.9342400000E-01
7.9342400000E-01 7.9342400000E-01 6.1972800000E-01
7.9342400000E-01 7.9342400000E-01 7.9342400000E-01
3.1875122502E-01 3.4927735961E-01 3.5566747157E-01
3.6658121592E-01 3.3585945484E-01 3.2949426897E-01
On Dec 1, 2009, at 4:15 AMTue, Dec 1, DELAVEAU Muriel wrote:
> Could you give your complete data that doesnt work
>
> Lingzhu Kong a e'crit :
>> Dear all,
>>
>> I am restarting a calculation from wave function for a large system and
>> got the following
>> errors"
>> hdr_check: Wavefunction file is OK for direct restart of calculation
>> wfsinp: inside loop, init ikpt0,isppol0= 1 1
>> rwwf: ERROR -
>> Reading option of rwwf. Trying to read
>> a RF wf record of a wf file, unit= 1
>> gave iostat= 39. Your file is likely not correct.
>> Action: check your input wf file. "
>>
>> Then I used cut3d to analyze the wf file and found
>> "npwarr= 2184721847218472185021847218502185021847"
>> while there should be space between numbers like " 21847 21847 ...."
>>
>> If I somehow decrease npwarr such as using a small ecut, then the
>> restarted job runs OK. Clearly something overflows.
>>
>> I looked into the code and saw in the hdr_io.F90 file
>> "write(unitfi, '(a,(10i5,8x))') ' npwarr=',hdr%npwarr(:)"
>> It seems that i5 is not long enough, which causes the above output of
>> "npwarr=" to
>> be continuous numbers without space in between. but it also seems that
>> this writing format should only affect the formatted file writing, not the
>> wave function file, right?
>> I got stuck.
>>
>> Any suggestions how to fix it? Thanks!
>>
>> Lingzhu
>>
>>
>>
>>
>>
>
- Re: [abinit-forum] restart from wave function for large systems, DELAVEAU Muriel, 12/01/2009
- Re: [abinit-forum] restart from wave function for large systems, Lingzhu Kong, 12/01/2009
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