[Pw_forum] very high pressure in scf

Stefano Baroni baroni at sissa.it
Fri May 27 12:03:10 CEST 2011 

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>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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>>> 
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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
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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