[Pw_forum] very high pressure in scf
Sanjeev Gupta
physics.skgupta at gmail.com
Fri May 27 12:20:10 CEST 2011
Dear Sir
Thank for Your kind reply. I have successfully converted ABINIT to PWSCF.
Herewith, I am putting my input file, here again i am getting pressure too
large as compare in ABINIT.
Kindly suggest me, why i am getting large pressure.
&control
calculation = 'scf'
prefix='FeN2',
restart_mode='from_scratch',
outdir='./'
pseudo_dir = '/home/sanjay/WORK/pseudo/',
tstress = .true.
tprnfor = .true.
etot_conv_thr = 1.0d-5,
forc_conv_thr = 1.0d-4,
/
&system
ibrav=0,
celldm(1) = 5.359168242,
nat=9,
ntyp=2,
nosym =.true.,
ecutwfc = 60,
occupations='smearing',
smearing='fd',
degauss=0.02,
/
&electrons
mixing_beta = 0.4,
conv_thr = 1.0d-10,
/
ATOMIC_SPECIES
Fe 55.845 Fe.pbe-sp-van.UPF
N 14.0067 N.pbe-van_ak.UPF
CELL_PARAMETERS
5.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 8.6602540378E-01 5.0000000000E+00
ATOMIC_POSITIONS {crystal}
Fe -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
N -1.8503717077E-17 -1.8503717077E-17 4.4000000000E-01
N -1.8503717077E-17 -1.8503717077E-17 5.6000000000E-01
Fe 6.6666666667E-01 3.3333333333E-01 3.3333333333E-01
N 6.6666666667E-01 3.3333333333E-01 7.7333333333E-01
N 6.6666666667E-01 3.3333333333E-01 8.9333333333E-01
Fe 3.3333333333E-01 6.6666666667E-01 6.6666666667E-01
N 3.3333333333E-01 6.6666666667E-01 1.0666666667E-01
N 3.3333333333E-01 6.6666666667E-01 2.2666666667E-01
K_POINTS automatic
6 6 6 0 0 0
Best
On Fri, May 27, 2011 at 3:33 PM, Stefano Baroni <baroni at sissa.it> wrote:
> Two problems:
>
> 1) as the compiler compiler/loader clearly states, it cannot find an object
> file called "error.o", which it expects to find in the flib/ directory.
> Compile error.f (or whatever it is called the source file for that that
> routine) and give it another try.
>
> 2) you are probably a bit too lazy. is it really that difficult to
> understand what each variable of your input file means and translate them by
> yourself from the abinig to the qe format? I am sure it won't take more that
> a few hours of work ...I can assure you that understanding what a code is
> doing for you is a rewarding experience ...
>
> SB
>
> On May 27, 2011, at 9:11 AM, Sanjeev Gupta wrote:
>
> Thanks Gabriele Sclauzero,
>
> I tried to do same, but when i compile QE-ABINIT, then i got one error.
>
> *gfortran: /opt/espresso-4.3/flib/error.o: No such file or directory*
>
> what is problem here.
>
> Best
>
>
> On Fri, May 27, 2011 at 12:14 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:
>
>> Do you know that there is a free tool converting input file from ab-init
>> to PWscf format? You can download it from qe-forge.
>> http://qe-forge.org/frs/?group_id=10
>> I've never used it, but you can give it a try to see if you get the same
>> PWscf input.
>>
>> HTH
>>
>> GS
>>
>>
>> Il giorno 27/mag/2011, alle ore 06.19, Sanjeev Gupta ha scritto:
>>
>> Dear Sir,
>>
>> Thank you for kind reply.
>>
>> Here i am attaching the input file of ABINIT which gives less pressure for
>> same structure as i have taken in PWSCF (I mentioned in my previous mail).
>> Please look in this matter and suggest me.
>>
>>
>> #********** input file from abinit code......
>>
>> ndtset 1
>> acell 5.30 5.30 19.65615823
>> dilatmx 1.02
>> toldfe 1.0d-6
>> #Common data****************
>> ixc 11
>> kptopt 1
>> nshiftk 1
>> shiftk 0.0 0.0 0.5
>> ngkpt 6 6 6
>> ecut 30
>> ecutsm 0.5
>> ntime 50
>> iscf 7
>> nstep 50
>> nband 32
>> angdeg 90 90 120
>> spgroup 166
>> brvltt 0
>> occopt 3
>> tsmear 0.01
>> natom 9
>> typat 1 2 2 1 2 2 1 2 2
>> ntypat 2
>> znucl 26 7
>> xred
>> -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
>> ...........
>> ............
>> ...........
>> 3.3333333333E-01 6.6666666667E-01 2.2599217437E-01
>> chkprim 0
>>
>>
>>
>>
>>
>> #****************************************************************************
>>
>> 1,1 Top
>>
>>
>> On Fri, May 27, 2011 at 1:16 AM, Stefano de Gironcoli <degironc at sissa.it>wrote:
>>
>>> I think the two structures are not the same, or some of the parameters
>>> have non equivalent
>>> values.
>>> stefano
>>>
>>>
>>> On 05/26/2011 08:50 PM, Sanjeev Gupta wrote:
>>>
>>> Dear Sir,
>>> Thanks for reply.
>>>
>>>
>>> On Thu, May 26, 2011 at 10:23 PM, Stefano de Gironcoli <degironc at sissa.it> <degironc at sissa.it>wrote:
>>>
>>>
>>> with this input the Fe-N distance is some 1.2 A... I'm pretty sure it
>>> cannot be the intended structure
>>> Are you sure the system is not in crystal coordinate ?
>>> stefano
>>>
>>>
>>> Yes, its true that while looking from xcrysden particularly the bond
>>> lengths between the Fe-N and N-N but i am very surprised why both ABINIT
>>> and PWSCF code gives such vast Difference in calculated Pressure for the
>>> identical geometry which is not cleared yet. Here the bond lenth Fe-N is
>>> ~1.24Ang.
>>> Please Suggest More.
>>>
>>>
>>>
>>>
>>> On 05/26/2011 04:13 PM, Sanjeev Gupta wrote:
>>>
>>> Dear Maxim
>>>
>>> Thank for kind reply.
>>>
>>> My unit cell is as same in ABINIT as in pwscf in Bohr unit. In addition I
>>> am using the spacegroup 166 (R3(bar)M) space group with conventional unit
>>> cell rather than primitive unit cell the lattice parameter is taken as below
>>> 1. for abinit
>>>
>>> a=5.359168252 Bohr
>>> b=5.359168252 Bohr
>>> c=20.08294707 Bohr
>>>
>>> 2. for PWSCF
>>>
>>> ibrav=4,
>>> celldm(1) = 5.359168242 Bohr
>>> celldm(3) = 3.7474
>>>
>>> Part of my input file is :
>>>
>>> PWSCF
>>>
>>> &control
>>> calculation = 'scf'
>>> prefix='FeN2',
>>> restart_mode='from_scratch',
>>> outdir='./'
>>> pseudo_dir = '/',
>>> tstress = .true.
>>> tprnfor = .true.
>>> etot_conv_thr = 1.0d-5,
>>> forc_conv_thr = 1.0d-4,
>>> /
>>> &system
>>> ibrav=4,
>>> celldm(1) = 5.359168242,
>>> celldm(3) = 3.7474
>>> nat=9,
>>> ntyp=2,
>>> nosym =.true.,
>>> ecutwfc = 20,
>>> ecutrho=200,
>>> occupations='smearing',
>>> smearing='m-p',
>>> degauss=0.001,
>>> /
>>> &electrons
>>> mixing_mode = "local-TF",
>>> mixing_beta = 0.700000,
>>> conv_thr = 1.0d-10,
>>> /
>>> ATOMIC_SPECIES
>>> Fe 55.845 Fe.pbe-sp-van.UPF
>>> N 14.0067 N.pbe-van_ak.UPF
>>> ATOMIC_POSITIONS
>>> Fe -1.8503717077E-17 -1.8503717077E-17 -1.8503717077E-17
>>> N -1.8503717077E-17 -1.8503717077E-17 4.4000000000E-01
>>>
>>> ..............................
>>> ............
>>>
>>> N 3.3333333333E-01 6.6666666667E-01 2.2666666667E-01
>>> K_POINTS automatic
>>> 6 6 6 0 0 0
>>>
>>>
>>> Best Regards
>>>
>>>
>>> Sanjay D. Gupta
>>> Research Fellow
>>> Department of Physics,
>>> Bhavnagar University, Bhavnagar-364 022
>>> Gujarat, Mobile-9879666643email:guptasanjay_56 at yahoo.co.in
>>>
>>>
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>> _______________________________________________
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>>
>>
>> § Gabriele Sclauzero, EPFL SB ITP CSEA
>> * PH H2 462, Station 3, CH-1015 Lausanne*
>>
>>
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>>
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>
> ---
> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
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