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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 在线答疑:Wien2k的问题
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wuli8

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wuchenwf(金币+1,VIP+0):谢谢回帖交流 7-30 22:39
引用回帖:
Originally posted by peng85722 at 2009-6-29 08:05:
那请问 wuli8 Lmax和截止能在那个文件里设定呢？谢谢

请参见UG 09版的88页。
case.in1
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231楼2009-06-29 22:07:27
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peng85722

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wien计算能带出错

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计算能带时出现错误如下，不知是哪里出现错误？请教了。
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楼2009-07-03 09:56:19
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小胖妹yz

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我计算了铁磁的情况，接着想计算反铁磁的情况
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
改为
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
我原以为把Ni改为反平行后，计算出的Ni的磁矩应该是负的，但计算的结果是正的，我不知道问题出在哪？是不是我inst文件改的不对，只需改未满壳层的占有数吧，谢谢！
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233楼2009-07-16 21:40:12
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sandongyuwang

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structeditor

谁用过啊？
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234楼2009-07-20 18:38:35
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zhangyunli

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小木虫(金币+0.5):给个红包，谢谢回帖交流
wuli8(金币+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:
我计算了铁磁的情况，接着想计算反铁磁的情况
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
改为
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楼2009-08-02 14:23:34
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zhangyunli

金虫 (正式写手)
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wuli8(金币+2,VIP+0):3ks 8-2 14:51
引用回帖:
Originally posted by peng85722 at 2009-7-3 09:56:
计算能带时出现错误如下，不知是哪里出现错误？请教了。
number of k-points read in case.vector=          32
k-point nr            3  not treated with irrep
k-point nr            6  not treated w ...

确认你的结构建立的是否合理。
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236楼2009-08-02 14:24:11
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wuli8

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qasd(金币+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楼2009-08-02 17:28:27
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wuli8

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qasd(金币+2,VIP+0):xiexie~ 8-12 15:01
ask:
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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:
引用回帖:
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楼2009-08-02 21:22:02
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wuli8

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qasd(金币+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楼2009-08-02 21:31:09
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wuli8

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wuchenwf(金币+3,VIP+0):谢谢 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楼2009-08-02 21:37:51
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