<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv1021237495"><table id="yiv1021237495bodyDrftID" class="yiv1021237495" border="0" cellpadding="0" cellspacing="0"><tbody><tr><td id="yiv1021237495drftMsgContent" style="font-style: inherit; font-variant: inherit; font-weight: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; -x-system-font: none; font-family: arial; font-size: 10pt;">Dear Giuseppe:<br>I see my output file:<br>bfgs converged in 7 scf cycles and 4 bfgs steps<br>
(criteria: energy < 0.10E-04, force < 0.10E-03, cell < 0.50E+00)<br><br>the con<br><br>total energy = -338.60645412 Ry<br> Harris-Foulkes estimate = -338.60645412 Ry<br> estimated scf accuracy < 3.3E-12 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = -91.38378899 Ry<br> hartree contribution = 81.54028728 Ry<br> xc contribution = -113.31772437 Ry<br>
ewald contribution = -215.44522804 Ry<br><br> convergence has been achieved in 8 iterations<br><br> Forces acting on atoms (Ry/au):<br><br> atom 1 type 1 force = 0.00000000 0.00000000 0.00004539<br> atom 2 type 1 force = 0.00000000 0.00000000 0.00004539<br> atom 3 type 2 force = 0.00000000 0.00000000 -0.00004539<br> atom 4 type 2 force = 0.00000000 0.00000000
-0.00004539<br><br> Total force = 0.000091 Total SCF correction = 0.000001<br><br><br> entering subroutine stress ...<br><br> total stress (Ry/bohr**3) (kbar) P= 0.04<br> -0.00000057 0.00000000 0.00000000 -0.08 0.00 0.00<br> 0.00000000 -0.00000057 0.00000000 0.00 -0.08 0.00<br> 0.00000000 0.00000000
0.00000198 0.00 0.00 0.29<br><br><br> bfgs converged in 7 scf cycles and 4 bfgs steps<br> (criteria: energy < 0.10E-04, force < 0.10E-03, cell < 0.50E+00)<br><br> End of BFGS Geometry Optimization<br><br> Final enthalpy = -338.6064541238 Ry<br>Begin final coordinates<br> new unit-cell volume = 331.68137 a.u.^3 ( 49.15011 Ang^3 )<br><br>CELL_PARAMETERS (alat= 6.22300000)<br> 0.994801477 0.000000000 0.000000000<br> -0.497400738 0.861523350 0.000000000<br> 0.000000000 0.000000000 1.605898909<br><br>ATOMIC_POSITIONS
(crystal)<br>Zn 0.333333333 0.666666667 -0.000036499<br>Zn 0.666666667 0.333333333 0.499963501<br>O 0.333333333 0.666666667 0.379036499<br>O 0.666666667 0.333333333 0.879036499<br>End final coordinates<br><br>Best <br>Regards<br>Yun Song,Kang<br>
Department Physical Science and Technology of Inner Mongolia University.<br><br>--- <b>11年10月14日，周五, Giuseppe Mattioli <i><giuseppe.mattioli@mlib.ism.cnr.it></i></b> 写道：<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>发件人: Giuseppe Mattioli <giuseppe.mattioli@mlib.ism.cnr.it><br>主题: Re: [Pw_forum] Zn NC_PP from qe-forge<br>收件人: "PWSCF Forum" <pw_forum@pwscf.org><br>日期: 2011年10月14日,周五,下午9:12<br><br><div class="yiv1021237495plainMail"><br>Dear Yun Song<br>A 62Ry cutoff could be quite poor both in the case of your NC Zn (it contains <br>a quite deep 3d shell) and for your NC O.<br>You should reach concergence with respect to the wf cutoff before attempting <br>to perform phonon calculations.<br>HTH<br>Giuseppe<br><br><br>On Friday 14 October 2011 15:03:48 之王 改王 wrote:<br>> Hi,<br>> Recently,I generate Zn NC-PP
using the PP
library from qe-forge project.<br>> I want to generate Zn.pz-nc.UPF using ld1.x.<br>> My Zn.-nc.in is followed:<br>> &input<br>> title='Zn',<br>> zed=30.,<br>> rel=0,<br>> config='[Ar] 4s2.0 4p0.0 3d10.0',<br>> iswitch=3,<br>> dft='PZ'<br>> /<br>> &inputp<br>> pseudotype=2,<br>> file_pseudopw='Zn.pz-nc.UPF',<br>> author='TM',<br>> lloc=0,<br>> nlcc=.true.,<br>> tm=.true.<br>> /<br>> 3<br>> 4P 2 1 0.00 0.00 2.30 2.30 0.0<br>> 3D 3 2 10.00 0.00 2.30 2.30 0.0<br>> 4S 1 0 2.00 0.00 2.30 2.30 0.0<br>><br>><br>> And I calculate ZnO vc-relax using Zn.pz-nc.UPF and O.pz-mt.UPF,<br>>
the theory is a=6.223 c/a=1.614, after calculating vc-relax is a=6.191<br>> c/a=1.614 with ecutwfc=62Ry.<br>><br>> However, No matter how I try to calculate,the phonon frequency is negative<br>><br>> The scf and ph file is followed:<br>> &CONTROL<br>> calculation = 'scf' ,<br>> restart_mode = 'from_scratch' ,<br>> outdir = '/root/ZnO/915-phonon' ,<br>> pseudo_dir = '/root/pseudopotential' ,<br>>
prefix = 'ZnO' ,<br>> etot_conv_thr = 1.0D-5 ,<br>> forc_conv_thr = 1.0D-4 ,<br>> tstress = .true. ,<br>> tprnfor = .true. ,<br>> /<br>> &SYSTEM<br>> ibrav = 4,<br>>
celldm(1) = 6.191,<br>> celldm(3) = 1.614,<br>> nat = 4,<br>> ntyp = 2,<br>> ecutwfc = 62 ,<br>> /<br>> &ELECTRONS<br>> conv_thr = 1.0d-10 ,<br>>
mixing_mode = 'plain' ,<br>> mixing_beta = 0.6 ,<br>> diagonalization = 'david' ,<br>> /<br>> ATOMIC_SPECIES<br>> Zn 65.40900 Zn.pz-nc.UPF<br>> O 15.99940 O.pz-mt.UPF<br>> ATOMIC_POSITIONS crystal<br>> Zn 0.333333333 0.666666667 -0.000036499 1 1 1<br>> Zn 0.666666667 0.333333333 0.499963501 1 1 1<br>> O 0.333333333 0.666666667 0.379036499 1 1 1<br>>
O 0.666666667 0.333333333 0.879036499 1 1 1<br>> K_POINTS automatic<br>> 4 4 4 1 1 1<br>><br>><br>><br>> phonons of ZnO <br>> &INPUTPH<br>> outdir = '/root/ZnO/915-phonon' ,<br>> prefix = 'ZnO' ,<br>> fildyn =
'ZnO_IR.dyn' ,<br>> fildvscf = 'ZnO.dv' ,<br>> ldisp = .true.,<br>> nq1 = 4 ,<br>> nq2 = 4 ,<br>> nq3 = 4 ,<br>> epsil =
.false.,<br>> elph = .false.,<br>> fpol = .false. ,<br>> recover = .false. ,<br>> amass(1) = 65.4090,<br>> amass(2) = 15.9994,<br>> tr2_ph = 1.0d-12 ,<br>> /<br>><br>>
Best<br>> Regards<br>> Yun Song,Kang<br>><br>> Department Physical Science and Technology of Inner Mongolia University.<br><br><br><br>-- <br>********************************************************<br>- Article premier - Les hommes naissent et demeurent<br>libres et ègaux en droits. Les distinctions sociales<br>ne peuvent être fondèes que sur l'utilitè commune<br>- Article 2 - Le but de toute association politique<br>est la conservation des droits naturels et <br>imprescriptibles de l'homme. Ces droits sont la libertè,<br>la propriètè, la sùretè et la rèsistance à l'oppression.<br>********************************************************<br><br> Giuseppe Mattioli <br> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br> v. Salaria Km 29,300 - C.P. 10
<br> I 00015 - Monterotondo Stazione (RM) <br> Tel + 39 06 90672836 - Fax +39 06 90672316 <br> E-mail: <<a rel="nofollow">giuseppe.mattioli@ism.cnr.it</a>><br>_______________________________________________<br>Pw_forum mailing list<br><a rel="nofollow">Pw_forum@pwscf.org</a><br><a rel="nofollow" target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></div></blockquote></td></tr></tbody></table></div></td></tr></table>