[QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
vivekppn at gmail.com
Thu Feb 10 13:38:35 CET 2022
Hi Michal,
>you can enter ONLY the symmetry independent atoms ... Othervise QE will
generate the atoms based on symetry multiple times = overlap.
I think I have been using the symmetry independent atoms that I modelled
from VESTA (by Clicking the [Remove symmetry]). I might be wrong. Just for
the clear understanding, do you want me to remove the redundant sites by
clicking the [Remove duplicate atoms], to avoid this overlap?
>If your supercell keep the original symetry it will work ...
>If your supercell does not have the original symmetry and it realy have
>P1 group, QE nor other code can keep the lattice parameters symmetric,
>becouse they must differ .... There is no forces/sg symmetry forcing the
>lattice parameters to keep original symmetry ... P1 is triclinic ...
Thank you very much for your comprehensive explanation.
>Can you please:
>1) Send me the starting structure in CIF format ?
>2) Send me the supercell you need to process in CIF format ?
I have attached them (starting and 2x1x1 supercell files) here for your
kind perusal.
>In such case I can try our CIF -> QE conversion engine and see whatever I
can
>generete what you need ....
Thank you very much, and I greatly value your efforts.
Kind Regards,
Vivek C
__________________________________
Vivek Christhunathan
PhD researcher
Mechanical Engineering
College of Engineering and Informatics
Alice Perry Engineering Building
National University of Ireland Galway, Ireland
E-mail: v.christhunathan1 at nuigalway.ie
Phone: +353 899811181, +91 9600752742
On Wed, Feb 9, 2022 at 11:44 AM Vivek Christhunathan <vivekppn at gmail.com>
wrote:
> Hi Michal,
>
> Thank you very much for your suggestion.
>
>
> *>crystal_sg and correct space gropu nuber (space_group)>Correct ibrav
> will be generated automatically , no need to eneter ...*
>
>
> The space group number of CaWO4 unit-cell (ICSD no: 18135) is 88 since it
> has I41/a space-group, but the Space group number of CaWO4 supercell
> (2x1x1) is 1 as it has P1 space-group name (Note: I used VESTA tool make
> supercell). I tried with both the sapace-group numbers. I received an
> error called "Error in routine check_atoms (1): atoms # 1 and # 62
> overlap!" when I used space_group=88. I think this is because of the
> space-group changes when we make supercell from the CaWO4 unit-cell (using
> VESTA tool).
>
> In v6.4.1, I used space_group=1 for the calculation but again symmetry of
> the supercell changes (a≠b). I have included my input for your reference.
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> *&controlcalculation = 'vc-relax'restart_mode = 'from_scratch'prefix =
> 'CaWO4'pseudo_dir = './'outdir = './outCaWO4'max_seconds =
> 3500,/&systemcelldm(1) = 19.820415celldm(2) = 0.500000000celldm(3) =
> 1.084549393space_group = 1nat = 48ntyp = 3ecutwfc = 65.0ecutrho =
> 780.0occupations= 'smearing'smearing= 'gaussian'degauss=
> 0.02/&electronsmixing_beta = 0.2,conv_thr = 1.0d-6,electron_maxstep =
> 50000,/&IONS/&cellcell_factor = 3.0d0/ATOMIC_SPECIES Ca 40.08
> Ca.pbe-spn-rrkjus_psl.1.0.0.UPF W 183.84 W.pbe-spn-rrkjus_psl.1.0.0.UPF O
> 16.00 O.pbe-n-rrkjus_psl.1.0.0.UPFATOMIC_POSITIONS (crystal_sg)Ca
> 0.000000000 0.250000000 0.625000000Ca 0.500000000
> 0.250000000 0.625000000Ca 0.000000000 0.750000000
> 0.375000000Ca 0.500000000 0.750000000 0.375000000Ca
> 0.250000000 0.750000000 0.125000000Ca 0.750000000
> 0.750000000 0.125000000Ca 0.250000000 0.250000000
> 0.875000000Ca 0.750000000 0.250000000
> 0.875000000 W 0.000000000 0.250000000 0.125000000 W
> 0.500000000 0.250000000 0.125000000 W 0.000000000
> 0.750000000 0.875000000 W 0.500000000 0.750000000
> 0.875000000 W 0.250000000 0.750000000 0.625000000 W
> 0.750000000 0.750000000 0.625000000 W 0.250000000
> 0.250000000 0.375000000 W 0.750000000 0.250000000
> 0.375000000 O 0.074850000 0.009300000
> 0.209700003 O 0.574850023 0.009300000 0.209700003 O
> 0.425150007 0.990700006 0.790300012 O 0.925150037
> 0.990700006 0.790300012 O 0.175150007 0.990700006
> 0.709699988 O 0.675150037 0.990700006 0.709699988 O
> 0.324849993 0.009300000 0.290300012 O 0.824849963
> 0.009300000 0.290300012 O 0.370350003 0.399699986
> 0.459699988 O 0.870350003 0.399699986
> 0.459699988 O 0.129649997 0.600300014 0.540300012 O
> 0.629649997 0.600300014 0.540300012 O 0.379649997
> 0.600300014 0.959699988 O 0.879649997 0.600300014
> 0.959699988 O 0.120350003 0.399699986 0.040299997 O
> 0.620350003 0.399699986 0.040299997 O 0.324849993
> 0.509299994 0.709699988 O 0.824849963 0.509299994
> 0.709699988 O 0.175150007 0.490700006
> 0.290300012 O 0.675150037 0.490700006 0.290300012 O
> 0.425150007 0.490700006 0.209700003 O 0.925150037
> 0.490700006 0.209700003 O 0.074850000 0.509299994
> 0.790300012 O 0.574850023 0.509299994 0.790300012 O
> 0.120350003 0.899699986 0.959699988 O 0.620350003
> 0.899699986 0.959699988 O 0.379649997 0.100299999
> 0.040299997 O 0.879649997 0.100299999
> 0.040299997 O 0.129649997 0.100299999 0.459699988 O
> 0.629649997 0.100299999 0.459699988 O 0.370350003
> 0.899699986 0.540300012 O 0.870350003 0.899699986
> 0.540300012K_POINTS AUTOMATIC2 2 2 1 1 1 *
>
> Can anyone please explain why my system 'CaWO4 supercell' keep on changing
> its symmetry and why I am not able to control it?
>
> Thanks in advance.
>
> Kind Regards,
>
> Vivek C
>
>
> __________________________________
>
> Vivek Christhunathan
>
> PhD researcher
>
> Mechanical Engineering
>
> College of Engineering and Informatics
>
> Alice Perry Engineering Building
>
> National University of Ireland Galway, Ireland
> E-mail: v.christhunathan1 at nuigalway.ie
> Phone: +353 899811181, +91 9600752742
>
>
>
> On Mon, Feb 7, 2022 at 3:47 PM Vivek Christhunathan <vivekppn at gmail.com>
> wrote:
>
>> Hi Lorenzo,
>>
>> >$scan_ibrav.x
>>
>> I tried it on my machine, and it printed exactly the same as your prior
>> message.
>>
>> I received the following cell parameter values when I run the calculation
>> with these tags such as ibrav = 8, celldm( 1) = 19.820415000, celldm( 2)
>> = 0.500000000, and celldm( 3) = 1.084549393.
>>
>> *CELL_PARAMETERS (alat= 19.82041500)*
>>
>> * 1.013661333 0.000011180 -0.000000334*
>>
>> * 0.000005590 0.506839078 0.000000525*
>> * -0.000000363 0.000001138 1.097952283*
>>
>> And also I received the following cell parameter values when I run the
>> calculation with these tags such as ibrav = 8, celldm( 1) =
>> 19.820415000, celldm( 2) = 0.500000000, celldm( 3) = 1.084549393, and *cell_dofree
>> = 'ibrav' *(Note: I included cell_dofree here because ibrav>0).
>>
>> *ibrav = 8*
>>
>> * celldm(1) = 20.00638452*
>>
>> * celldm(2) = 0.50013749*
>>
>> * celldm(3) = 1.08713582*
>>
>> *Input lattice vectors:*
>>
>> * 1.00938273 0.00000000 0.00000000*
>>
>> * 0.00000000 0.50483015 0.00000000*
>>
>> * 0.00000000 0.00000000 1.09733611*
>>
>> *New lattice vectors in INITIAL alat:*
>>
>> * 1.00938273 0.00000000 0.00000000*
>>
>> * 0.00000000 0.50483015 0.00000000*
>>
>> * 0.00000000 0.00000000 1.09733611*
>>
>> *New lattice vectors in NEW alat (for information only):*
>>
>> * 1.00000000 0.00000000 0.00000000*
>>
>> * 0.00000000 0.50013749 0.00000000*
>>
>> * 0.00000000 0.00000000 1.08713582*
>>
>> *Discrepancy in bohr = 0.000000 0.000000 0.000000*
>>
>>
>> * bfgs converged in 11 scf cycles and 10 bfgs steps*
>>
>> * (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell <
>> 5.0E-01kbar)*
>>
>>
>> * End of BFGS Geometry Optimization*
>>
>>
>> * Final enthalpy = -2905.7085616081 Ry*
>>
>> *Begin final coordinates*
>>
>> * new unit-cell volume = 4353.90605 a.u.^3 ( 645.18230 Ang^3 )*
>>
>> * density = 5.92828 g/cm^3*
>>
>>
>> *CELL_PARAMETERS (alat= 19.82041500)*
>>
>> * 1.009382726 0.000000000 0.000000000*
>>
>> * 0.000000000 0.504830148 0.000000000*
>>
>> * 0.000000000 0.000000000 1.097336114*
>>
>> Still I don't get the Tetragonal crystal structure of CaWO4, it only gives
>> the lattice parameter values a=5.291688 ang and b=5.293143 ang (a≠b).
>> Note: Tetrahedra CaWO4 Unit-cell was used to make this CaWO4 supercell. Is
>> there any other way to relax CaWO4's structure without affecting its
>> symmetry?
>>
>> And also I'm not sure why ibrav = 8 is required if CaWO4 has a
>> tetragonal crystal structure. Because ibrav = 8 for Orthorhombic is
>> described in the QE-input description. It would be great if you could
>> explain this to me.
>>
>> Thank you very much in advance.
>>
>> Kind Regards,
>>
>> Vivek C
>>
>>
>> __________________________________
>>
>> Vivek Christhunathan
>>
>> PhD researcher
>>
>> Mechanical Engineering
>>
>> College of Engineering and Informatics
>>
>> Alice Perry Engineering Building
>>
>> National University of Ireland Galway
>>
>> Ireland
>> E-mail: v.christhunathan1 at nuigalway.ie
>> Phone: +353 899811181, +91 9600752742
>>
>>
>>
>>
>> On Thu, Feb 3, 2022 at 3:55 PM Vivek Christhunathan <vivekppn at gmail.com>
>> wrote:
>>
>>> Hi Lorenzo,
>>>
>>> Thank you very much for your response.
>>>
>>> Sorry for the earlier message. I did not get notified on this.
>>>
>>> >$ ~/espresso.BASE/PW/tools/scan_ibrav.x
>>>
>>> Yes, I will get used to it on this.
>>>
>>> As per your suggestion, I will use the following values for my
>>> calculation and let you know the results.
>>>
>>> ibrav = 8
>>> celldm( 1) = 19.820415000
>>> celldm( 2) = 0.500000000
>>> celldm( 3) = 1.084549393
>>> at1 19.820415 0.000000 0.000000
>>> at2 0.000000 9.910207 0.000000
>>> at3 0.000000 0.000000 21.496219
>>>
>>>
>>> Thanks a million.
>>>
>>> Kind Regards,
>>>
>>> Vivek C
>>>
>>>
>>> __________________________________
>>>
>>> Vivek Christhunathan
>>>
>>> PhD researcher
>>>
>>> Mechanical Engineering
>>>
>>> College of Engineering and Informatics
>>>
>>> Room 2053
>>>
>>> Alice Perry Engineering Building
>>>
>>> National University of Ireland Galway
>>>
>>> Ireland
>>> E-mail: v.christhunathan1 at nuigalway.ie
>>> Phone: +353 899811181, +91 9600752742
>>>
>>>
>>>
>>> On Thu, Feb 3, 2022 at 2:05 PM Vivek Christhunathan <vivekppn at gmail.com>
>>> wrote:
>>>
>>>> Hello Everyone,
>>>>
>>>> I could not solve this issue even after trying with v6.8 (the older
>>>> version was v6.4.1). Still, the CaWO4 (2x1x1 supercell) changes its
>>>> symmetry from Tetragonal to Orthorhombic while doing structural
>>>> relaxation. Even I tried with multiple different input parameters.
>>>>
>>>> Can I get any suggestions regarding this, please?
>>>>
>>>> Kind Regards,
>>>>
>>>> Vivek C
>>>>
>>>>
>>>> __________________________________
>>>>
>>>> Vivek Christhunathan
>>>>
>>>> PhD researcher
>>>>
>>>> Mechanical Engineering
>>>>
>>>> College of Engineering and Informatics
>>>>
>>>> Room 2053
>>>>
>>>> Alice Perry Engineering Building
>>>>
>>>> National University of Ireland Galway
>>>>
>>>> Ireland
>>>> E-mail: v.christhunathan1 at nuigalway.ie
>>>> Phone: +353 899811181, +91 9600752742
>>>>
>>>>
>>>>
>>>> On Tue, Feb 1, 2022 at 12:52 PM Vivek Christhunathan <
>>>> vivekppn at gmail.com> wrote:
>>>>
>>>>> Hello Everyone,
>>>>>
>>>>> I'm bringing attention to a topic that has previously been discussed
>>>>> in this forum. I too faced the same type of problem when I try to do
>>>>> structural relaxation for CaWO4 (2x1x1 supercell), that its crystal
>>>>> structure changed from Tetragonal to Orthorhombic. I tried all the
>>>>> following forum's suggestions to get rid of this problem.
>>>>>
>>>>> As per their suggestion, I tried using the following tags in my input
>>>>> file,
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> *>ion_dynamics = 'damp'>and>cell_dynamics = "damp-pr">which should
>>>>> respect the constraint.*
>>>>>
>>>>> And also I tried using *cell_dofree=‘ibrav'*. but still lattice
>>>>> parameter values a and b are not the same. Still, its structure changes
>>>>> from Tetragonal to Orthorhombic.
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> *>You can open Modules/cell_base.f90 and at line 84 change>LOGICAL
>>>>> :: enforce_ibrav = .FALSE.! True if ibrav ...>to>LOGICAL :: enforce_ibrav
>>>>> = .TRUE.! True if ibrav ...>(do not forget to recompile pw.x) to use
>>>>> cell_dofree="ibrav" together with any >other cell_dofree*
>>>>>
>>>>> Since I'm utilizing the Government's supercomputer cluster, I'm not
>>>>> sure how I'd make these adjustments to the QE code. Can I get your
>>>>> suggestion regarding this?
>>>>>
>>>>>
>>>>>
>>>>> *>Should be present in the available patches for v.6.4.1:
>>>>> filebackports-6.4.1.diff*
>>>>>
>>>>> <https://github.com/QEF/q-e/releases/download/qe-6.4.1/backports-6.4.1.diff>
>>>>> in https://github.com/QEF/q-e/releases
>>>>>
>>>>>
>>>>> Could you please advise me on how to proceed with this link?
>>>>>
>>>>> I have included calculations input and output for your perusal.
>>>>>
>>>>> If you could share your thoughts on this issue, that would be quite
>>>>> helpful.
>>>>>
>>>>> *Input:*
>>>>>
>>>>> &control
>>>>> calculation = 'vc-relax'
>>>>> restart_mode = 'restart'
>>>>> prefix = 'CaWO4'
>>>>> tstress = .true.
>>>>> tprnfor = .true.
>>>>> pseudo_dir = './'
>>>>> outdir = './outCaWO4'
>>>>> wf_collect=.true.
>>>>> forc_conv_thr = 1d-4
>>>>> etot_conv_thr = 1D-4
>>>>> !disk_io = 'medium'
>>>>> max_seconds = 7200,
>>>>> /
>>>>>
>>>>> &system
>>>>> ibrav = 0
>>>>> *celldm(1) = 19.820415*
>>>>> nat = 48
>>>>> ntyp = 3
>>>>> ecutwfc = 65.0
>>>>> ecutrho = 780.0
>>>>> occupations= 'smearing'
>>>>> smearing= 'gaussian'
>>>>> degauss= 0.02
>>>>> /
>>>>>
>>>>> &electrons
>>>>> mixing_beta = 0.2,
>>>>> conv_thr = 1.0d-6,
>>>>> electron_maxstep = 50000,
>>>>> /
>>>>>
>>>>> &IONS
>>>>> *ion_dynamics = 'damp'*
>>>>>
>>>>> /
>>>>>
>>>>> &cell
>>>>> cell_factor = 3.0d0
>>>>> *cell_dynamics = 'damp-pr'*
>>>>> !cell_dofree= 'ibrav'
>>>>> /
>>>>>
>>>>> ATOMIC_SPECIES
>>>>> Ca 40.08 Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
>>>>> W 183.84 W.pbe-spn-rrkjus_psl.1.0.0.UPF
>>>>> O 16.00 O.pbe-n-rrkjus_psl.1.0.0.UPF
>>>>>
>>>>> *CELL_PARAMETERS (alat)*
>>>>> * 1.0000000000 0.0000000000 0.0000000000*
>>>>> * 0.0000000000 0.4999999999 0.0000000000*
>>>>> * 0.0000000000 0.0000000000 1.0845493931*
>>>>>
>>>>> ATOMIC_POSITIONS (crystal)
>>>>> Ca 0.000000000 0.250000000 0.625000000
>>>>> Ca 0.500000000 0.250000000 0.625000000
>>>>> Ca 0.000000000 0.750000000 0.375000000
>>>>> Ca 0.500000000 0.750000000 0.375000000
>>>>> Ca 0.250000000 0.750000000 0.125000000
>>>>> Ca 0.750000000 0.750000000 0.125000000
>>>>> Ca 0.250000000 0.250000000 0.875000000
>>>>> Ca 0.750000000 0.250000000 0.875000000
>>>>> W 0.000000000 0.250000000 0.125000000
>>>>> W 0.500000000 0.250000000 0.125000000
>>>>> W 0.000000000 0.750000000 0.875000000
>>>>> W 0.500000000 0.750000000 0.875000000
>>>>> W 0.250000000 0.750000000 0.625000000
>>>>> W 0.750000000 0.750000000 0.625000000
>>>>> W 0.250000000 0.250000000 0.375000000
>>>>> W 0.750000000 0.250000000 0.375000000
>>>>> O 0.074850000 0.009300000 0.209700003
>>>>> O 0.574850023 0.009300000 0.209700003
>>>>> O 0.425150007 0.990700006 0.790300012
>>>>> O 0.925150037 0.990700006 0.790300012
>>>>> O 0.175150007 0.990700006 0.709699988
>>>>> O 0.675150037 0.990700006 0.709699988
>>>>> O 0.324849993 0.009300000 0.290300012
>>>>> O 0.824849963 0.009300000 0.290300012
>>>>> O 0.370350003 0.399699986 0.459699988
>>>>> O 0.870350003 0.399699986 0.459699988
>>>>> O 0.129649997 0.600300014 0.540300012
>>>>> O 0.629649997 0.600300014 0.540300012
>>>>> O 0.379649997 0.600300014 0.959699988
>>>>> O 0.879649997 0.600300014 0.959699988
>>>>> O 0.120350003 0.399699986 0.040299997
>>>>> O 0.620350003 0.399699986 0.040299997
>>>>> O 0.324849993 0.509299994 0.709699988
>>>>> O 0.824849963 0.509299994 0.709699988
>>>>> O 0.175150007 0.490700006 0.290300012
>>>>> O 0.675150037 0.490700006 0.290300012
>>>>> O 0.425150007 0.490700006 0.209700003
>>>>> O 0.925150037 0.490700006 0.209700003
>>>>> O 0.074850000 0.509299994 0.790300012
>>>>> O 0.574850023 0.509299994 0.790300012
>>>>> O 0.120350003 0.899699986 0.959699988
>>>>> O 0.620350003 0.899699986 0.959699988
>>>>> O 0.379649997 0.100299999 0.040299997
>>>>> O 0.879649997 0.100299999 0.040299997
>>>>> O 0.129649997 0.100299999 0.459699988
>>>>> O 0.629649997 0.100299999 0.459699988
>>>>> O 0.370350003 0.899699986 0.540300012
>>>>> O 0.870350003 0.899699986 0.540300012
>>>>>
>>>>> K_POINTS AUTOMATIC
>>>>> 2 2 2 1 1 1
>>>>>
>>>>> *Output (a scf loop from output file):*
>>>>>
>>>>> atom 48 type 3 force = 0.00003185 -0.00002222 -0.00008890
>>>>>
>>>>> Total force = 0.000633 Total SCF correction = 0.000137
>>>>> SCF correction compared to forces is large: reduce conv_thr to
>>>>> get better values
>>>>>
>>>>>
>>>>> Computing stress (Cartesian axis) and pressure
>>>>>
>>>>>
>>>>> negative rho (up, down): 1.178E+00 0.000E+00
>>>>> total stress (Ry/bohr**3) (kbar)
>>>>> P= 0.04
>>>>> 0.00000050 -0.00000019 -0.00000004 0.07 -0.03
>>>>> -0.01
>>>>> -0.00000019 0.00000058 -0.00000002 -0.03 0.08
>>>>> -0.00
>>>>> -0.00000004 -0.00000002 -0.00000017 -0.01 -0.00
>>>>> -0.02
>>>>>
>>>>>
>>>>> number of scf cycles = 14
>>>>> number of bfgs steps = 13
>>>>>
>>>>> enthalpy old = -2905.7085634122 Ry
>>>>> enthalpy new = -2905.7085638929 Ry
>>>>>
>>>>> CASE: enthalpy_new < enthalpy_old
>>>>>
>>>>> new trust radius = 0.0005206840 bohr
>>>>> WARNING! With ibrav=0, cell_dofree='ibrav' does not have any effect.
>>>>> new conv_thr = 0.0000000100 Ry
>>>>>
>>>>> new unit-cell volume = 4353.65352 a.u.^3 ( 645.14488 Ang^3 )
>>>>> density = 5.92862 g/cm^3
>>>>>
>>>>> *CELL_PARAMETERS (alat= 19.82041500)*
>>>>> * 1.009431575 0.000035319 0.000001684*
>>>>> * 0.000017655 0.504836574 0.000001702*
>>>>> * 0.000001845 0.000003719 1.097205402*
>>>>>
>>>>> ATOMIC_POSITIONS (crystal)
>>>>> Ca 0.000001762 0.249997612 0.625000246
>>>>> Ca 0.500002903 0.249995682 0.624999551
>>>>> Ca -0.000001762 0.750002388 0.374999754
>>>>> Ca 0.499997097 0.750004318 0.375000449
>>>>> Ca 0.249995760 0.750002886 0.125000569
>>>>> Ca 0.749997044 0.750001219 0.124998286
>>>>> Ca 0.250002956 0.249998781 0.875001714
>>>>> Ca 0.750004240 0.249997114 0.874999431
>>>>> W -0.000007775 0.250005618 0.125011626
>>>>> W 0.499993856 0.250003532 0.125006749
>>>>> W 0.000007775 0.749994382 0.874988374
>>>>> W 0.500006144 0.749996468 0.874993251
>>>>> W 0.250000614 0.749987294 0.625009963
>>>>> W 0.750012640 0.750006266 0.625006514
>>>>> W 0.249987360 0.249993734 0.374993486
>>>>> W 0.749999386 0.250012706 0.374990037
>>>>> O 0.074741741 0.007038639 0.209937560
>>>>> O 0.574740434 0.007045102 0.209936159
>>>>> O 0.425259596 0.992954904 0.790063856
>>>>> O 0.925258296 0.992961367 0.790062455
>>>>> O 0.175252613 0.992959249 0.709941460
>>>>> O 0.675260736 0.992953207 0.709933905
>>>>> O 0.324739294 0.007046799 0.290066095
>>>>> O 0.824747357 0.007040757 0.290058540
>>>>> O 0.371508681 0.399412719 0.459931561
>>>>> O 0.871509937 0.399409012 0.459929597
>>>>> O 0.128490063 0.600590988 0.540070403
>>>>> O 0.628491319 0.600587281 0.540068439
>>>>> O 0.378491935 0.600589896 0.959931149
>>>>> O 0.878493035 0.600590218 0.959930080
>>>>> O 0.121506965 0.399409782 0.040069905
>>>>> O 0.621508065 0.399410104 0.040068836
>>>>> O 0.324753467 0.507030327 0.709936158
>>>>> O 0.824758249 0.507031484 0.709937563
>>>>> O 0.175241721 0.492968516 0.290062437
>>>>> O 0.675246563 0.492969673 0.290063842
>>>>> O 0.425243174 0.492974405 0.209938014
>>>>> O 0.925241517 0.492963083 0.209937166
>>>>> O 0.074758520 0.507036917 0.790062849
>>>>> O 0.574756856 0.507025595 0.790062001
>>>>> O 0.121518578 0.899409145 0.959930613
>>>>> O 0.621518989 0.899409438 0.959931475
>>>>> O 0.378481011 0.100590547 0.040068510
>>>>> O 0.878481422 0.100590840 0.040069372
>>>>> O 0.128480180 0.100591392 0.459933045
>>>>> O 0.628486141 0.100588990 0.459929416
>>>>> O 0.371513859 0.899410995 0.540070584
>>>>> O 0.871519820 0.899408593 0.540066955
>>>>>
>>>>>
>>>>>
>>>>> Writing output data file CaWO4.save/
>>>>> NEW-OLD atomic charge density approx. for the potential
>>>>>
>>>>> negative rho (up, down): 1.178E+00 0.000E+00
>>>>> extrapolated charge 384.00680, renormalised to 384.00000
>>>>>
>>>>> total cpu time spent up to now is 3371.9 secs
>>>>>
>>>>> Self-consistent Calculation
>>>>>
>>>>> iteration # 1 ecut= 65.00 Ry beta= 0.20
>>>>> Davidson diagonalization with overlap
>>>>> ethr = 1.00E-06, avg # of iterations = 2.0
>>>>>
>>>>>
>>>>> Thanks in advance.
>>>>>
>>>>> Kind Regards,
>>>>>
>>>>> Vivek C
>>>>>
>>>>>
>>>>> __________________________________
>>>>>
>>>>> Vivek Christhunathan
>>>>>
>>>>> PhD researcher
>>>>>
>>>>> Mechanical Engineering
>>>>>
>>>>> College of Engineering and Informatics
>>>>>
>>>>> Room 2053
>>>>>
>>>>> Alice Perry Engineering Building
>>>>>
>>>>> National University of Ireland Galway
>>>>>
>>>>> Ireland
>>>>> E-mail: v.christhunathan1 at nuigalway.ie
>>>>> Phone: +353 899811181, +91 9600752742
>>>>>
>>>>>
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