[Pw_forum] Zn NC_PP from qe-forge
之王 改王
songsongfc at yahoo.com.cn
Sat Oct 15 15:29:27 CEST 2011
Dear Giuseppe:
I see my output file:
bfgs converged in 7 scf cycles and 4 bfgs steps
(criteria: energy < 0.10E-04, force < 0.10E-03, cell < 0.50E+00)
the con
total energy = -338.60645412 Ry
Harris-Foulkes estimate = -338.60645412 Ry
estimated scf accuracy < 3.3E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = -91.38378899 Ry
hartree contribution = 81.54028728 Ry
xc contribution = -113.31772437 Ry
ewald contribution = -215.44522804 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00004539
atom 2 type 1 force = 0.00000000 0.00000000 0.00004539
atom 3 type 2 force = 0.00000000 0.00000000 -0.00004539
atom 4 type 2 force = 0.00000000 0.00000000
-0.00004539
Total force = 0.000091 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.04
-0.00000057 0.00000000 0.00000000 -0.08 0.00 0.00
0.00000000 -0.00000057 0.00000000 0.00 -0.08 0.00
0.00000000 0.00000000
0.00000198 0.00 0.00 0.29
bfgs converged in 7 scf cycles and 4 bfgs steps
(criteria: energy < 0.10E-04, force < 0.10E-03, cell < 0.50E+00)
End of BFGS Geometry Optimization
Final enthalpy = -338.6064541238 Ry
Begin final coordinates
new unit-cell volume = 331.68137 a.u.^3 ( 49.15011 Ang^3 )
CELL_PARAMETERS (alat= 6.22300000)
0.994801477 0.000000000 0.000000000
-0.497400738 0.861523350 0.000000000
0.000000000 0.000000000 1.605898909
ATOMIC_POSITIONS
(crystal)
Zn 0.333333333 0.666666667 -0.000036499
Zn 0.666666667 0.333333333 0.499963501
O 0.333333333 0.666666667 0.379036499
O 0.666666667 0.333333333 0.879036499
End final coordinates
Best
Regards
Yun Song,Kang
Department Physical Science and Technology of Inner Mongolia University.
--- 11年10月14日，周五, Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> 写道：
发件人: Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it>
主题: Re: [Pw_forum] Zn NC_PP from qe-forge
收件人: "PWSCF Forum" <pw_forum at pwscf.org>
日期: 2011年10月14日,周五,下午9:12
Dear Yun Song
A 62Ry cutoff could be quite poor both in the case of your NC Zn (it contains
a quite deep 3d shell) and for your NC O.
You should reach concergence with respect to the wf cutoff before attempting
to perform phonon calculations.
HTH
Giuseppe
On Friday 14 October 2011 15:03:48 之王 改王 wrote:
> Hi,
> Recently,I generate Zn NC-PP using the PP
library from qe-forge project.
> I want to generate Zn.pz-nc.UPF using ld1.x.
> My Zn.-nc.in is followed:
> &input
> title='Zn',
> zed=30.,
> rel=0,
> config='[Ar] 4s2.0 4p0.0 3d10.0',
> iswitch=3,
> dft='PZ'
> /
> &inputp
> pseudotype=2,
> file_pseudopw='Zn.pz-nc.UPF',
> author='TM',
> lloc=0,
> nlcc=.true.,
> tm=.true.
> /
> 3
> 4P 2 1 0.00 0.00 2.30 2.30 0.0
> 3D 3 2 10.00 0.00 2.30 2.30 0.0
> 4S 1 0 2.00 0.00 2.30 2.30 0.0
>
>
> And I calculate ZnO vc-relax using Zn.pz-nc.UPF and O.pz-mt.UPF,
>
the theory is a=6.223 c/a=1.614, after calculating vc-relax is a=6.191
> c/a=1.614 with ecutwfc=62Ry.
>
> However, No matter how I try to calculate,the phonon frequency is negative
>
> The scf and ph file is followed:
> &CONTROL
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> outdir = '/root/ZnO/915-phonon' ,
> pseudo_dir = '/root/pseudopotential' ,
>
prefix = 'ZnO' ,
> etot_conv_thr = 1.0D-5 ,
> forc_conv_thr = 1.0D-4 ,
> tstress = .true. ,
> tprnfor = .true. ,
> /
> &SYSTEM
> ibrav = 4,
>
celldm(1) = 6.191,
> celldm(3) = 1.614,
> nat = 4,
> ntyp = 2,
> ecutwfc = 62 ,
> /
> &ELECTRONS
> conv_thr = 1.0d-10 ,
>
mixing_mode = 'plain' ,
> mixing_beta = 0.6 ,
> diagonalization = 'david' ,
> /
> ATOMIC_SPECIES
> Zn 65.40900 Zn.pz-nc.UPF
> O 15.99940 O.pz-mt.UPF
> ATOMIC_POSITIONS crystal
> Zn 0.333333333 0.666666667 -0.000036499 1 1 1
> Zn 0.666666667 0.333333333 0.499963501 1 1 1
> O 0.333333333 0.666666667 0.379036499 1 1 1
>
O 0.666666667 0.333333333 0.879036499 1 1 1
> K_POINTS automatic
> 4 4 4 1 1 1
>
>
>
> phonons of ZnO
> &INPUTPH
> outdir = '/root/ZnO/915-phonon' ,
> prefix = 'ZnO' ,
> fildyn =
'ZnO_IR.dyn' ,
> fildvscf = 'ZnO.dv' ,
> ldisp = .true.,
> nq1 = 4 ,
> nq2 = 4 ,
> nq3 = 4 ,
> epsil =
.false.,
> elph = .false.,
> fpol = .false. ,
> recover = .false. ,
> amass(1) = 65.4090,
> amass(2) = 15.9994,
> tr2_ph = 1.0d-12 ,
> /
>
>
Best
> Regards
> Yun Song,Kang
>
> Department Physical Science and Technology of Inner Mongolia University.
--
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