[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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