[Pw_forum] very high pressure in scf

Fri May 27 09:11:13 CEST 2011

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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>
> § Gabriele Sclauzero, EPFL SB ITP CSEA
> *   PH H2 462, Station 3, CH-1015 Lausanne*
>
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