[Pw_forum] SCF output information when testing espresso4.0cvs3

Zheng Bing zhengb at ictp.it
Mon Apr 28 20:28:46 CEST 2008


Hi, Paolo,
Thanks a lot for your reply.
I am sorry that I couldn't explain the problem in details.
I just did another calculation with larger system and more accurate 
conv_thr, of which input and output about the atomic magnetization is in 
the following.
In its result, the atomic magnetizations become zero when the atom number 
is larger than 5. Here the total atom number is 15.
I did some other calculations with espresso4.0cvs_01, also 
containing "constrained_magnetization='atomic'".
For 135-atom system, the atomic magnetization became totally zero after 
atom No.45.
For 150-atom system, the atomic magnetization became totally zero after 
atom No.50.
I don't think they are reasonable since such results aren't consistent 
with the PROJWFC output.
I attach the new input here. Thanks. Bing.
---------------------------------------
  &control
     calculation='scf'
     restart_mode='from_scratch'
     pseudo_dir = '../espresso4.0cvs3/pseudo/',
     outdir='/scratch/userictp/ictpcm21/BMO/SCRATCH/',
     prefix='bmo_3'
     disk_io='high'
     verbosity='high'
     tprnfor=.true.
  /
  &system
     ibrav=0,
     celldm(1)=7.337510,
     nat=15,
     ntyp=3,
     nbnd=100,
     nspin=2,
     ecutwfc=35.0,
     ecutrho=350.0,
     occupations='smearing',
     smearing='gaussian',
     degauss=0.02,
     starting_magnetization(2)=1.0,
     constrained_magnetization='atomic',
     lambda=1.0,
  /
  &electrons
     conv_thr =  1.0d-6
  /
ATOMIC_SPECIES
  Bi  70.00 Bi.pbe-d-mt.UPF
  Mn  70.00 Mn.pbe-sp-van.UPF
  O   70.00 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS
  Bi     .00    .00    .00
  Mn     .50    .50    .50
  O      .00    .50    .50
  O      .50    .00    .50
  O      .50    .50    .00
  Bi     .00    .00    1.00
  Mn     .50    .50    1.50
  O      .00    .50    1.50
  O      .50    .00    1.50
  O      .50    .50    1.00
  Bi     .00    .00    2.00
  Mn     .50    .50    2.50
  O      .00    .50    2.50
  O      .50    .00    2.50
  O      .50    .50    2.00
K_POINTS (automatic)
   3  3  1  0  0  0
CELL_PARAMETERS {cubic}
1.0000      0.0000      0.0000
0.0000      1.0000      0.0000
0.0000      0.0000      3.0000
---------------------------------------------------
------------------------------------------------
Results about atomic magnetization:

==============================================================================
      atom number    1 relative position :    0.0000   0.0000   0.0000
      charge :     9.036256
      magnetization :          0.009405
      magnetization/charge:    0.001041
      constrained moment :     0.000000
==============================================================================
      atom number    2 relative position :    0.5000   0.5000   0.5000
      charge :    11.897526
      magnetization :          0.036603
      magnetization/charge:    0.003077
      constrained moment :     1.000000
==============================================================================
      atom number    3 relative position :    0.0000   0.5000   0.5000
      charge :     5.328264
      magnetization :          2.947166
      magnetization/charge:    0.553119
      constrained moment :     0.000000
==============================================================================
      atom number    4 relative position :    0.5000   0.0000   0.5000
      charge :     5.328264
      magnetization :          0.036614
      magnetization/charge:    0.006872
      constrained moment :     0.000000
==============================================================================
      atom number    5 relative position :    0.5000   0.5000   0.0000
      charge :     5.327783
      magnetization :          0.036603
      magnetization/charge:    0.006870
      constrained moment :     0.000000
==============================================================================
      atom number    6 relative position :    0.0000   0.0000   1.0000
      charge :     9.036269
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
==============================================================================
      atom number    7 relative position :    0.5000   0.5000   1.5000
      charge :    11.897203
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     1.000000
==============================================================================
      atom number    8 relative position :    0.0000   0.5000   1.5000
      charge :     5.327862
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
============================================================================
      atom number    9 relative position :    0.5000   0.0000   1.5000
      charge :     5.327862
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
==============================================================================
      atom number   10 relative position :    0.5000   0.5000   1.0000
      charge :     5.328059
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
==============================================================================
      atom number   11 relative position :    0.0000   0.0000   2.0000
      charge :     9.036269
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
==============================================================================
      atom number   12 relative position :    0.5000   0.5000   2.5000
      charge :    11.897526
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     1.000000
=============================================================================
      atom number   13 relative position :    0.0000   0.5000   2.5000
      charge :     5.328264
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
==============================================================================
      atom number   14 relative position :    0.5000   0.0000   2.5000
      charge :     5.328264
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
==============================================================================
      atom number   15 relative position :    0.5000   0.5000   2.0000
      charge :     5.328059
      magnetization :          0.000000
      magnetization/charge:    0.000000
      constrained moment :     0.000000
==============================================================================

THE END*********





On Mon, 28 Apr 2008, Paolo Giannozzi wrote:

> Zheng Bing wrote:
>
>> The input is as following:
>> ----------------------------------------
>>   &control
>>      calculation='scf', pseudo_dir = '$pseudi', outdir='$workdir',
>>      prefix='bmo_4.2', disk_io='high', verbosity='high',/
>>   &system
>>      ibrav=0,celldm(1)=7.3894,nat=5,ntyp=3,nbnd=30,ecutwfc=35.0,
>>      ecutrho=350.0,occupations='smearing',smearing='gaussian',
>>      degauss=0.01, starting_magnetization(2)=1.0,
>>      constrained_magnetization='atomic',
>>      lambda=1.0, nspin=2,
>>   &electrons
>
> there must be a missing line here
>
>>      conv_thr =  1.0d-2
>
> too small for meaningful results
>
>> ----------------------------------------------------
>> The output which only the atomic magnetization from the last
>> scf step are shown. Notice the No.4 is zero.
>
> this is what I get. Please be more specific on how you got
> your results.
>
> ==============================================================================
>      atom number    1 relative position :    0.0000   0.0000   0.0000
>      charge :     9.095727
>      magnetization :          0.016660
>      magnetization/charge:    0.001832
>      constrained moment :     0.000000
> ==============================================================================
>      atom number    2 relative position :    0.5000   0.5000   0.5000
>      charge :    11.952491
>      magnetization :          0.055621
>      magnetization/charge:    0.004654
>      constrained moment :     1.000000
> ==============================================================================
>      atom number    3 relative position :    0.0000   0.5000   0.5000
>      charge :     5.364920
>      magnetization :          0.000000
>      magnetization/charge:    0.000000
>      constrained moment :     0.000000
> ==============================================================================
>      atom number    4 relative position :    0.5000   0.0000   0.5000
>      charge :     5.364920
>      magnetization :          0.000000
>      magnetization/charge:    0.000000
>      constrained moment :     0.000000
> ==============================================================================
>      atom number    5 relative position :    0.5000   0.5000   0.0000
>      charge :     5.364920
>      magnetization :          0.000000
>      magnetization/charge:    0.000000
>      constrained moment :     0.000000
> ==============================================================================
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
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>

ZHENG Bing -
International Center for Theoretical
Physics(ICTP) -
Strada Costiera 11 -
34014 Trieste, ITALY

E-mail: zhengb at ictp.it -
Tel : +39 040 224 0459 -
Fax : +39 040 224 163 -


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