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?10?14????, Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> ??? ???: Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> ??: Re: [Pw_forum] Zn NC_PP from qe-forge ???: "PWSCF Forum" <pw_forum at pwscf.org> ??: 2011?10?14?,??,??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 ?? ?? 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. -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it> _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111015/70fcbb83/attachment-0001.htm
