[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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>>
>> § Gabriele Sclauzero, EPFL SB ITP CSEA
>> *   PH H2 462, Station 3, CH-1015 Lausanne*
>>
>>
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> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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