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wuchenwf(金幣+1,VIP+0):謝謝回帖交流 7-30 22:39

引用回帖:

Originally posted by peng85722 at 2009-6-29 08:05:
那請(qǐng)問(wèn) wuli8 Lmax和截止能在那個(gè)文件里設(shè)定呢？謝謝

請(qǐng)參見(jiàn)UG 09版的88頁(yè)。
case.in1

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231樓2009-06-29 22:07:27

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wien計(jì)算能帶出錯(cuò)

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小木蟲(chóng)(金幣+0.5):給個(gè)紅包，謝謝回帖交流

計(jì)算能帶時(shí)出現(xiàn)錯(cuò)誤如下，不知是哪里出現(xiàn)錯(cuò)誤？請(qǐng)教了。
number of k-points read in case.vector=       32
k-point nr          3  not treated with irrep
k-point nr          6  not treated with irrep
k-point nr          9  not treated with irrep
k-point nr          12  not treated with irrep
k-point nr          15  not treated with irrep
k-point nr          18  not treated with irrep
k-point nr          21  not treated with irrep
k-point nr          24  not treated with irrep
k-point nr          27  not treated with irrep
k-point nr          30  not treated with irrep
k-point nr          33  not treated with irrep
k-point nr          36  not treated with irrep
no of egval 1
0.060u 0.027s 0:00.08 100.0% 0+0k 0+0io 0pf+0w

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232樓2009-07-03 09:56:19

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小木蟲(chóng)(金幣+0.5):給個(gè)紅包，謝謝回帖交流

我計(jì)算了鐵磁的情況，接著想計(jì)算反鐵磁的情況
我把case.inst中的文件改了。以前是
Ni
Ar3
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N
改為
Ni
Ar3
3, 2,2.0  N
3, 2,2.0  N
3,-3,1.0  N
3,-3,3.0  N
4,-1,1.0  N
4,-1,1.0  N
我原以為把Ni改為反平行后，計(jì)算出的Ni的磁矩應(yīng)該是負(fù)的，但計(jì)算的結(jié)果是正的，我不知道問(wèn)題出在哪？是不是我inst文件改的不對(duì)，只需改未滿殼層的占有數(shù)吧，謝謝！

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233樓2009-07-16 21:40:12

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234樓2009-07-20 18:38:35

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wuli8(金幣+3,VIP+0):3ks 8-2 14:51

引用回帖:

Originally posted by 小胖妹yz at 2009-7-16 21:40:
我計(jì)算了鐵磁的情況，接著想計(jì)算反鐵磁的情況
我把case.inst中的文件改了。以前是
Ni
Ar3
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N
改為
Ni
Ar3
3, 2,2.0  N
3,  ...

Setup of antiferromagnetic calculations requires some tricks which will be described below:
You need to construct a unit cell which allows for the desired AF ordering. E.g. for bcc Cr you have to put "P" lattice and 2 NON-equivalent atoms at (0,0,0) and (0.5,0.5,0.5). In order to make nn working properly, you should also specify different labels in the "name(3:10)"-field for the two AF-atoms (Eg. "Cr1" and "Cr2"

.
Run init_lapw. nn and/or sgroup determines equivalent atoms. Accept eventually the new struct_nn file (You may have to use the same procedure as described in faq:supercells).
Edit case.inst and flip the spin of the second AF atom. This means you must invert the spin-up and dn occupation of this atom. Atoms which carry no spin (e.g. an O between two AF metal atoms) should be made non-spinpolarized by setting equal numbers of up and dn-electrons.
For AFM NiO case.inst looks like:
Ni
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N
Ni
Ar 3 5
3, 2,2.0  N
3, 2,2.0  N
3,-3,1.0  N <=== spin flipped
3,-3,3.0  N <=== spin flipped
4,-1,1.0  N
4,-1,1.0  N
O
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N  <=== equal occup for up/dn
2,-2,1.0  N  <=== equal occup for up/dn
****    End of Input
****    End of Input

Continue with init_lapw (rerunning lstart)
You may try to select "AFM-calculations", generate "case.inclmcopy" and use "runafm_lapw". For simplest use of "afminput" you should provide the nonmagnetic (or ferromagnetic) supergroup in "case.struct_supergroup". Please read the usersguide for more details. (help_lapw and search for AFM).
Since these programs are quite new and little tested, I recommend to check the final results of "runafm_lapw" by

"runsp_lapw". If the charge distance (grep

IS case.scf) remains small and the magnetic moments do not change, runafm_lapw was successful, otherwise continue with runsp_lapw until convergence.

[ Last edited by wuli8 on 2009-8-2 at 14:50 ]

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235樓2009-08-02 14:23:34

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wuli8(金幣+2,VIP+0):3ks 8-2 14:51

引用回帖:

Originally posted by peng85722 at 2009-7-3 09:56:
計(jì)算能帶時(shí)出現(xiàn)錯(cuò)誤如下，不知是哪里出現(xiàn)錯(cuò)誤？請(qǐng)教了。
number of k-points read in case.vector=       32
k-point nr          3  not treated with irrep
k-point nr          6  not treated w ...

確認(rèn)你的結(jié)構(gòu)建立的是否合理。

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236樓2009-08-02 14:24:11

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wuli8

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qasd(金幣+2,VIP+0):xiexie~ 8-12 15:01

ask:

引用回帖:

agein error in third cycle

uplapw1.error

'SELECT' - no energy limits found for L= 1
'SELECT' - E-bottom -200.00000 E-top  439.37500

Answer:

引用回帖:

Lots of things can go wrong in these sensitive free atom calculations,
hard to say what exactly from a distance... Some usual suspects:
* A smaller mixing value might help (0.01 ?)
* See the hint in the FAQ about broadening.

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237樓2009-08-02 17:28:27

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wuli8

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qasd(金幣+2,VIP+0):xiexie~ 8-12 15:01

ask:

引用回帖:

I do something about the magntic films using WIEN2k_08. They are Co,Cu Co and Nio layers. The RMT setted automatically are 2.45,2.46.2.45.2.50.2.50 respectively.It is strange that both the RMT of Ni AND O are 2.50. Otherwise the same error always occour during the first SCF cycle.
  1)The following is the error information during running:
STOP  LAPW1 END
STOP
STOP FERMIG
STOP
in.tmp - No such file or directory
Cannot access .in.tmp: No such file or directory
Cannot access .in.tmp1: No such file or directory
> stop error
2)The following is the error information in case.dayfile:
  > lapw2 -c  -p       (11:40:52) running LAPW2 in parallel mode
Abort (core dumped)
**  LAPW2 crashed!
0.7u 0.3s 0:04 26% 0+0k 74+7io 6pf+0w
error: command /disk1/issp/ljqian/WIEN2k_08/lapw2cpara -c lapw2.def failed

> stop error
3) the following is the content of the error file
Error in LAPW2
**  testerror: Error in Parallel LAPW2
I don't know what's the problem and how to deal with. Any suggestions will be appreciated.

Answer:

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My guess: Your struct files are (complete ??) nonsense.

Have you checked distance in case.outputnn. Are they the same as for a
bulk structure ?

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238樓2009-08-02 21:22:02

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wuli8

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qasd(金幣+2,VIP+0):xiexie~ 8-12 15:01

引用回帖:

I want to do volume optimization for multilayers of 34 atoms .During the initialization it creates 72 k points ,so i use 8 nods for calculations .But it failed for lapw2 crashed.
  1)The following is the error information during running:
  lib-4194 : UNRECOVERABLE library error
A numeric input field has incomplete data.

  Encountered during a list-directed READ from unit 30
  Fortran unit 30 is connected to a sequential formatted text file:
"case.energy_3"
  IOT Trap
in.tmp - No such file or directory
Cannot access .in.tmp: No such file or directory
Cannot access .in.tmp1: No such file or directory

> stop error
STOP  LAPW1 END
STOP
2)The following is the error information in case.dayfile:
  > lapw2 -c  -p       (11:40:52) running LAPW2 in parallel mode
Abort (core dumped)
**  LAPW2 crashed!
0.7u 0.3s 0:04 26% 0+0k 74+7io 6pf+0w
error: command /disk1/issp/ljqian/WIEN2k_08/lapw2cpara -c lapw2.def failed

> stop error
I don't know what's the problem and how to deal with. Any suggestions will be appreciated.

引用回帖:

Does it happen at the first scf cycle ?
Does it always happen ?

This looks like a NFS problem (either the old famous NFS-bug or simply due to a
slow overloaded NFS).

Are you using a recent WIEN2k version ?

Try to continue and repeat (run_lapw -NI)

239樓2009-08-02 21:31:09

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wuli8

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wuchenwf(金幣+3,VIP+0):謝謝 8-21 20:07

引用回帖:

Is there a way to parallelize lapwso? When I run "runsp_lapw" with the
-so option I see the following in my dayfile:

> lapwso -up -c -orb -p (10:29:13) running LAPWSO in parallel mode
   compute-0-7 651.942u 5.570s 10:59.38 99.7% 0+0k 0+0io 1pf+0w
Summary of lapwsopara:
compute-0-7    user=651.942    wallclock=659.38

But it only runs one process (and lapwso isn't linked to the mpi
libraries).

Also, right after this step lapw2 crashes:

> lapw2 -c -up -so -p (10:40:15) running LAPW2 in parallel mode
**  LAPW2 crashed!
1.490u 0.288s 1:48.05 1.6% 0+0k 0+0io 1pf+0w
error: command /share/apps/wien-2k_08/lapw2cpara -up -c -so
uplapw2.def failed

> stop error

Any ideas?

引用回帖:

No, unfortunately we do not have an mpi-parallel version of lapwso.

The only supported parallelization for lapwso is via k-points.

I'm afraid, at the moment I do not have the manpower to start a
mpi-parallelization of lapwso.

240樓2009-08-02 21:37:51

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