Re: [QE-users] Ce19O32 cluster does not convergence
Dear Andrey I see that you are trying to relax your cluster. I suppose that the Ce f electrons require some correction to delocalization, as suggested by José. But this is not enough in the case of EXX, because the first scf step in the inner EXX loop is a GGA step and may fail. You can try by using diagonalization='cg', which is more stable than 'david', but my advice is to try with scf_must_converge=.false. This is useful in the case of GGA or DFT+U, because it forces the geometry step even with an unconverged wavefunction. This can help you to cross your system over to structures easier to converge. This is also useful in the case of EXX, because you can enter the first EXX calculation with an unconverged wavefunction, localize it and improve it through smoother inner-loop iterations. HTH Giuseppe "José C. Conesa" ha scritto: Dear Andrey, This type of system usually needs a DFT+U or hybrid functional treatment, otherwise the electrons are too delocalized. Perhaps this is the reason for lack of convergence. Hope this helps, José Carlos Conesa El 29/09/2019 a las 16:08, Andrey Chibisov escribió: Hello. I study Ce19O32 cluster, but I can't get the total energy convergence. My input file is: calculation ='relax', restart_mode='from_scratch', !restart_mode='restart', wf_collect = .TRUE., verbosity='high' pseudo_dir='/home/achibisov/CeO2/PBEsol', outdir='/home/achibisov/CeO2/Ce19O32/temp', forc_conv_thr = 0.01 / ibrav=0, celldm(1)=47.2431531141d0, nat=51, ntyp=2, ecutwfc = 80.0, ecutrho = 800 nbnd = 216, nspin = 2, tot_magnetization = 0, !occupations='smearing', smearing='gaussian', degauss=0.001 !occupations='fixed', occupations='from_input', !input_dft='gaup', nqx1=3, nqx2=3, nqx3=3, !exxdiv_treatment='none' !x_gamma_extrapolation = .false. / conv_thr = 1.D-3, mixing_beta = 0.1, / ion_dynamics = 'bfgs', / cell_dynamics = 'bfgs', cell_dofree = 'all' / ATOMIC_SPECIES Ce 140.116000d0 Ce.UPF O 15.999400d0 O.UPF ATOMIC_POSITIONS (crystal) Ce 0.4868629311d0 0.3815474927d0 0.3558657432d0 Ce 0.3771040218d0 0.490420d0 0.3549706445d0 Ce 0.6997754464d0 0.490420d0 0.4702201205d0 Ce 0.4817073780d0 0.490420d0 0.6789561145d0 Ce 0.5929365462d0 0.490420d0 0.5766024711d0 Ce 0.4856620596d0 0.490420d0 0.4648645351d0 Ce 0.5970259661d0 0.490420d0 0.3568597695d0 Ce 0.4878552272d0 0.490420d0 0.2520196160d0 Ce 0.3758834729d0 0.3812732135d0 0.4636105009d0 Ce 0.5946046648d0 0.5992001660d0 0.4665465423d0 Ce 0.4834909260d0 0.5989686798d0 0.5739788312d0 Ce 0.4852252352d0 0.7025437161d0 0.4644374565d0 Ce 0.3742294968d0 0.490420d0 0.5727685260d0 Ce 0.4868629311d0 0.5992925073d0 0.3558657432d0 Ce 0.3758834729d0 0.5995667865d0 0.4636105009d0 Ce 0.2710982326d0 0.490420d0 0.4624561301d0 Ce 0.4852252352d0 0.2782962839d0 0.4644374565d0 Ce 0.4834909260d0 0.3818713202d0 0.5739788312d0 Ce 0.5946046648d0 0.3816398340d0 0.4665465423d0 O 0.4284190778d0 0.6603888564d0 0.4068385834d0 O 0.4284190778d0 0.3204511436d0 0.4068385834d0 O 0.4303395760d0 0.4335412916d0 0.2944091083d0 O 0.5406516600d0 0.3208219210d0 0.5230927952d0 O 0.4268663193d0 0.3204747807d0 0.5205121157d0 O 0.4252404411d0 0.4334727625d0 0.6353234695d0 O 0.4274621721d0 0.4342213819d0 0.5206566174d0 O 0.4294662094d0 0.4340081656d0 0.4077237855d0 O 0.5453391746d0 0.4338342959d0 0.2948938831d0 O 0.5436599091d0 0.3208116404d0 0.4083172133d0 O 0.5435957226d0 0.4343203087d0 0.4082928771d0 O 0.6574624760d0 0.4339635776d0 0.4125821189d0 O 0.3132683540d0 0.4337662653d0 0.5196972618d0
Re: [QE-users] Ce19O32 cluster does not convergence
Dear Andrey, This type of system usually needs a DFT+U or hybrid functional treatment, otherwise the electrons are too delocalized. Perhaps this is the reason for lack of convergence. Hope this helps, José Carlos Conesa El 29/09/2019 a las 16:08, Andrey Chibisov escribió: Hello. I study Ce19O32 cluster, but I can't get the total energy convergence. My input file is: calculation ='relax', restart_mode='from_scratch', !restart_mode='restart', wf_collect = .TRUE., verbosity='high' pseudo_dir='/home/achibisov/CeO2/PBEsol', outdir='/home/achibisov/CeO2/Ce19O32/temp', forc_conv_thr = 0.01 / ibrav=0, celldm(1)=47.2431531141d0, nat=51, ntyp=2, ecutwfc = 80.0, ecutrho = 800 nbnd = 216, nspin = 2, tot_magnetization = 0, !occupations='smearing', smearing='gaussian', degauss=0.001 !occupations='fixed', occupations='from_input', !input_dft='gaup', nqx1=3, nqx2=3, nqx3=3, !exxdiv_treatment='none' !x_gamma_extrapolation = .false. / conv_thr = 1.D-3, mixing_beta = 0.1, / ion_dynamics = 'bfgs', / cell_dynamics = 'bfgs', cell_dofree = 'all' / ATOMIC_SPECIES Ce 140.116000d0 Ce.UPF O 15.999400d0 O.UPF ATOMIC_POSITIONS (crystal) Ce 0.4868629311d0 0.3815474927d0 0.3558657432d0 Ce 0.3771040218d0 0.490420d0 0.3549706445d0 Ce 0.6997754464d0 0.490420d0 0.4702201205d0 Ce 0.4817073780d0 0.490420d0 0.6789561145d0 Ce 0.5929365462d0 0.490420d0 0.5766024711d0 Ce 0.4856620596d0 0.490420d0 0.4648645351d0 Ce 0.5970259661d0 0.490420d0 0.3568597695d0 Ce 0.4878552272d0 0.490420d0 0.2520196160d0 Ce 0.3758834729d0 0.3812732135d0 0.4636105009d0 Ce 0.5946046648d0 0.5992001660d0 0.4665465423d0 Ce 0.4834909260d0 0.5989686798d0 0.5739788312d0 Ce 0.4852252352d0 0.7025437161d0 0.4644374565d0 Ce 0.3742294968d0 0.490420d0 0.5727685260d0 Ce 0.4868629311d0 0.5992925073d0 0.3558657432d0 Ce 0.3758834729d0 0.5995667865d0 0.4636105009d0 Ce 0.2710982326d0 0.490420d0 0.4624561301d0 Ce 0.4852252352d0 0.2782962839d0 0.4644374565d0 Ce 0.4834909260d0 0.3818713202d0 0.5739788312d0 Ce 0.5946046648d0 0.3816398340d0 0.4665465423d0 O 0.4284190778d0 0.6603888564d0 0.4068385834d0 O 0.4284190778d0 0.3204511436d0 0.4068385834d0 O 0.4303395760d0 0.4335412916d0 0.2944091083d0 O 0.5406516600d0 0.3208219210d0 0.5230927952d0 O 0.4268663193d0 0.3204747807d0 0.5205121157d0 O 0.4252404411d0 0.4334727625d0 0.6353234695d0 O 0.4274621721d0 0.4342213819d0 0.5206566174d0 O 0.4294662094d0 0.4340081656d0 0.4077237855d0 O 0.5453391746d0 0.4338342959d0 0.2948938831d0 O 0.5436599091d0 0.3208116404d0 0.4083172133d0 O 0.5435957226d0 0.4343203087d0 0.4082928771d0 O 0.6574624760d0 0.4339635776d0 0.4125821189d0 O 0.3132683540d0 0.4337662653d0 0.5196972618d0 O 0.4303395760d0 0.5472987084d0 0.2944091083d0 O 0.3146749157d0 0.4334990899d0 0.4063334249d0 O 0.6564105394d0 0.5474457199d0 0.5266229596d0 O 0.4268663193d0 0.6603652193d0 0.5205121157d0 O 0.4252404411d0 0.5473672375d0 0.6353234695d0 O 0.3132683540d0 0.5470737347d0 0.5196972618d0
Re: [QE-users] Ce19O32 cluster does not convergence
Dear Paolo, Yes, I can't get convergence of the first scf cycle. > does it work with smearing? I tried with smearing and I have the same situation. The first scf cycle doesn't get convergence. > it work with smearing (and a larger value for degauss) Do you mean a small value for degauss, not larger value? 30.09.2019, 04:52, "Paolo Giannozzi" : > You can't get convergence of the scf cycle, or of the structural > optimization? In the former case, does it work with smearing (and a larger > value for degauss) instead of fixed occupations? > > Paolo > > PG > > On Sun, Sep 29, 2019 at 4:09 PM Andrey Chibisov > wrote: >> Hello. >> I study Ce19O32 cluster, but I can't get the total energy convergence. >> My input file is: >> >> calculation ='relax', >> restart_mode='from_scratch', >> !restart_mode='restart', >> wf_collect = .TRUE., >> verbosity='high' >> pseudo_dir='/home/achibisov/CeO2/PBEsol', >> outdir='/home/achibisov/CeO2/Ce19O32/temp', >> forc_conv_thr = 0.01 >> / >> >> ibrav=0, >> celldm(1)=47.2431531141d0, >> nat=51, >> ntyp=2, >> ecutwfc = 80.0, >> ecutrho = 800 >> nbnd = 216, >> nspin = 2, >> tot_magnetization = 0, >> !occupations='smearing', >> smearing='gaussian', degauss=0.001 >> !occupations='fixed', >> occupations='from_input', >> !input_dft='gaup', nqx1=3, nqx2=3, nqx3=3, >> ! exxdiv_treatment='none' >> ! x_gamma_extrapolation = .false. >> / >> >> conv_thr = 1.D-3, >> mixing_beta = 0.1, >> / >> >> ion_dynamics = 'bfgs', >> / >> >> cell_dynamics = 'bfgs', >> cell_dofree = 'all' >> / >> ATOMIC_SPECIES >> Ce 140.116000d0 Ce.UPF >> O 15.999400d0 O.UPF >> ATOMIC_POSITIONS (crystal) >> Ce 0.4868629311d0 0.3815474927d0 0.3558657432d0 >> Ce 0.3771040218d0 0.490420d0 0.3549706445d0 >> Ce 0.6997754464d0 0.490420d0 0.4702201205d0 >> Ce 0.4817073780d0 0.490420d0 0.6789561145d0 >> Ce 0.5929365462d0 0.490420d0 0.5766024711d0 >> Ce 0.4856620596d0 0.490420d0 0.4648645351d0 >> Ce 0.5970259661d0 0.490420d0 0.3568597695d0 >> Ce 0.4878552272d0 0.490420d0 0.2520196160d0 >> Ce 0.3758834729d0 0.3812732135d0 0.4636105009d0 >> Ce 0.5946046648d0 0.5992001660d0 0.4665465423d0 >> Ce 0.4834909260d0 0.5989686798d0 0.5739788312d0 >> Ce 0.4852252352d0 0.7025437161d0 0.4644374565d0 >> Ce 0.3742294968d0 0.490420d0 >> 0.5727685260d0 >> Ce 0.4868629311d0 0.5992925073d0 >> 0.3558657432d0 >> Ce 0.3758834729d0 0.5995667865d0 >> 0.4636105009d0 >> Ce 0.2710982326d0 0.490420d0 >> 0.4624561301d0 >> Ce 0.4852252352d0 0.2782962839d0 >> 0.4644374565d0 >> Ce 0.4834909260d0 0.3818713202d0 >> 0.5739788312d0 >> Ce 0.5946046648d0 0.3816398340d0 >> 0.4665465423d0 >> O 0.4284190778d0 0.6603888564d0 >> 0.4068385834d0 >> O 0.4284190778d0 >> 0.3204511436d0 0.4068385834d0 >> O 0.4303395760d0 >> 0.4335412916d0 0.2944091083d0 >> O 0.5406516600d0 >> 0.3208219210d0 0.5230927952d0 >> O 0.4268663193d0 >> 0.3204747807d0 0.5205121157d0 >> O 0.4252404411d0 >> 0.4334727625d0 0.6353234695d0 >> O >> 0.4274621721d0 0.4342213819d0 0.5206566174d0 >> O >> 0.4294662094d0 0.4340081656d0 0.4077237855d0 >> O >> 0.5453391746d0 0.4338342959d0 0.2948938831d0 >> O >> 0.5436599091d0 0.3208116404d0 0.4083172133d0 >> O >> 0.5435957226d0 0.4343203087d0 0.4082928771d0 >> O >> 0.6574624760d0 0.4339635776d0 0.4125821189d0 >> >> O 0.3132683540d0 0.4337662653d0 0.5196972618d0 >> >> O 0.4303395760d0 0.5472987084d0 0.2944091083d0 >> >> O 0.3146749157d0 0.4334990899d0 0.4063334249d0 >>
Re: [QE-users] Ce19O32 cluster does not convergence
Dear Stefano,It does not help. 30.09.2019, 00:16, "Stefano de Gironcoli" :did you try using mixing_mode='local_tf' ?stefanoOn 29/09/19 16:08, Andrey Chibisov wrote: Hello. I study Ce19O32 cluster, but I can't get the total energy convergence. My input file is: calculation ='relax', restart_mode='from_scratch', !restart_mode='restart', wf_collect = .TRUE., verbosity='high' pseudo_dir='/home/achibisov/CeO2/PBEsol', outdir='/home/achibisov/CeO2/Ce19O32/temp', forc_conv_thr = 0.01 / ibrav=0, celldm(1)=47.2431531141d0, nat=51, ntyp=2, ecutwfc = 80.0, ecutrho = 800 nbnd = 216, nspin = 2, tot_magnetization = 0, !occupations='smearing', smearing='gaussian', degauss=0.001 !occupations='fixed', occupations='from_input', !input_dft='gaup', nqx1=3, nqx2=3, nqx3=3, !exxdiv_treatment='none' !x_gamma_extrapolation = .false. / conv_thr = 1.D-3, mixing_beta = 0.1, / ion_dynamics = 'bfgs', / cell_dynamics = 'bfgs', cell_dofree = 'all' / ATOMIC_SPECIES Ce 140.116000d0 Ce.UPF O 15.999400d0 O.UPF ATOMIC_POSITIONS (crystal) Ce 0.4868629311d0 0.3815474927d0 0.3558657432d0 Ce 0.3771040218d0 0.490420d0 0.3549706445d0 Ce 0.6997754464d0 0.490420d0 0.4702201205d0 Ce 0.4817073780d0 0.490420d0 0.6789561145d0 Ce 0.5929365462d0 0.490420d0 0.5766024711d0 Ce 0.4856620596d0 0.490420d0 0.4648645351d0 Ce 0.5970259661d0 0.490420d0 0.3568597695d0 Ce 0.4878552272d0 0.490420d0 0.2520196160d0 Ce 0.3758834729d0 0.3812732135d0 0.4636105009d0 Ce 0.5946046648d0 0.5992001660d0 0.4665465423d0 Ce 0.4834909260d0 0.5989686798d0 0.5739788312d0 Ce 0.4852252352d0 0.7025437161d0 0.4644374565d0 Ce 0.3742294968d0 0.490420d0 0.5727685260d0 Ce 0.4868629311d0 0.5992925073d0 0.3558657432d0 Ce 0.3758834729d0 0.5995667865d0 0.4636105009d0 Ce 0.2710982326d0 0.490420d0 0.4624561301d0 Ce 0.4852252352d0 0.2782962839d0 0.4644374565d0 Ce 0.4834909260d0 0.3818713202d0 0.5739788312d0 Ce 0.5946046648d0 0.3816398340d0 0.4665465423d0 O 0.4284190778d0 0.6603888564d0 0.4068385834d0 O 0.4284190778d0 0.3204511436d0 0.4068385834d0 O 0.4303395760d0 0.4335412916d0 0.2944091083d0 O 0.5406516600d0 0.3208219210d0 0.5230927952d0 O 0.4268663193d0 0.3204747807d0 0.5205121157d0 O 0.4252404411d0 0.4334727625d0 0.6353234695d0 O 0.4274621721d0 0.4342213819d0 0.5206566174d0 O 0.4294662094d0 0.4340081656d0 0.4077237855d0 O 0.5453391746d0 0.4338342959d0 0.2948938831d0 O 0.5436599091d0 0.3208116404d0 0.4083172133d0 O 0.5435957226d0 0.4343203087d0 0.4082928771d0 O 0.6574624760d0 0.4339635776d0 0.4125821189d0 O 0.3132683540d0 0.4337662653d0 0.5196972618d0 O 0.4303395760d0 0.5472987084d0 0.2944091083d0 O 0.3146749157d0 0.4334990899d0 0.4063334249d0 O 0.6564105394d0 0.5474457199d0 0.5266229596d0 O 0.4268663193d0 0.6603652193d0 0.5205121157d0 O 0.4252404411d0 0.5473672375d0 0.6353234695d0 O 0.3132683540d0 0.5470737347d0 0.5196972618d0 O 0.4274621721d0 0.5466186181d0 0.5206566174d0
Re: [QE-users] Ce19O32 cluster does not convergence
You can't get convergence of the scf cycle, or of the structural optimization? In the former case, does it work with smearing (and a larger value for degauss) instead of fixed occupations? Paolo PG On Sun, Sep 29, 2019 at 4:09 PM Andrey Chibisov wrote: > Hello. > I study Ce19O32 cluster, but I can't get the total energy convergence. > My input file is: > > calculation ='relax', > restart_mode='from_scratch', > !restart_mode='restart', > wf_collect = .TRUE., > verbosity='high' > pseudo_dir='/home/achibisov/CeO2/PBEsol', > outdir='/home/achibisov/CeO2/Ce19O32/temp', > forc_conv_thr = 0.01 > / > > ibrav=0, > celldm(1)=47.2431531141d0, > nat=51, > ntyp=2, > ecutwfc = 80.0, > ecutrho = 800 > nbnd = 216, >nspin = 2, > tot_magnetization = 0, > !occupations='smearing', > smearing='gaussian', degauss=0.001 > !occupations='fixed', > occupations='from_input', > !input_dft='gaup', nqx1=3, nqx2=3, nqx3=3, > !exxdiv_treatment='none' > !x_gamma_extrapolation = .false. > / > > conv_thr = 1.D-3, > mixing_beta = 0.1, > / > > ion_dynamics = 'bfgs', > / > > cell_dynamics = 'bfgs', > cell_dofree = 'all' > / > ATOMIC_SPECIES > Ce 140.116000d0 Ce.UPF > O 15.999400d0 O.UPF > ATOMIC_POSITIONS (crystal) > Ce 0.4868629311d0 0.3815474927d0 0.3558657432d0 > Ce 0.3771040218d0 0.490420d0 0.3549706445d0 > Ce 0.6997754464d0 0.490420d0 0.4702201205d0 > Ce 0.4817073780d0 0.490420d0 0.6789561145d0 > Ce 0.5929365462d0 0.490420d0 0.5766024711d0 > Ce 0.4856620596d0 0.490420d0 0.4648645351d0 > Ce 0.5970259661d0 0.490420d0 0.3568597695d0 > Ce 0.4878552272d0 0.490420d0 0.2520196160d0 > Ce 0.3758834729d0 0.3812732135d0 0.4636105009d0 > Ce 0.5946046648d0 0.5992001660d0 0.4665465423d0 > Ce 0.4834909260d0 0.5989686798d0 0.5739788312d0 > Ce 0.4852252352d0 0.7025437161d0 > 0.4644374565d0 > Ce 0.3742294968d0 0.490420d0 > 0.5727685260d0 > Ce 0.4868629311d0 0.5992925073d0 > 0.3558657432d0 > Ce 0.3758834729d0 0.5995667865d0 > 0.4636105009d0 > Ce 0.2710982326d0 0.490420d0 > 0.4624561301d0 > Ce 0.4852252352d0 0.2782962839d0 > 0.4644374565d0 > Ce 0.4834909260d0 0.3818713202d0 > 0.5739788312d0 > Ce 0.5946046648d0 > 0.3816398340d0 0.4665465423d0 > O 0.4284190778d0 > 0.6603888564d0 0.4068385834d0 > O 0.4284190778d0 > 0.3204511436d0 0.4068385834d0 >O 0.4303395760d0 > 0.4335412916d0 0.2944091083d0 > O 0.5406516600d0 > 0.3208219210d0 0.5230927952d0 > O 0.4268663193d0 > 0.3204747807d0 0.5205121157d0 > O > 0.4252404411d0 0.4334727625d0 0.6353234695d0 >O > 0.4274621721d0 0.4342213819d0 0.5206566174d0 > O > 0.4294662094d0 0.4340081656d0 0.4077237855d0 > O > 0.5453391746d0 0.4338342959d0 0.2948938831d0 > O > 0.5436599091d0 0.3208116404d0 0.4083172133d0 >O > 0.5435957226d0 0.4343203087d0 0.4082928771d0 > > O 0.6574624760d0 0.4339635776d0 0.4125821189d0 > >O 0.3132683540d0 0.4337662653d0 0.5196972618d0 > > O 0.4303395760d0 0.5472987084d0 0.2944091083d0 > > O 0.3146749157d0 0.4334990899d0 0.4063334249d0 > > O 0.6564105394d0 0.5474457199d0 0.5266229596d0 > >O 0.4268663193d0 0.6603652193d0 0.5205121157d0 > > O 0.4252404411d0 0.5473672375d0 0.6353234695d0 > > O 0.3132683540d0 0.5470737347d0 0.5196972618d0 > > O 0.4274621721d0 0.5466186181d0 0.5206566174d0 > >O 0.4294662094d0 0.5468318344d0 > 0.4077237855d0 > > O 0.6574624760d0 0.5468764224d0 > 0.4125821189d0 > > O 0.5416513031d0 0.5466408164d0 > 0.5220747891d0 > > O 0.5435957226d0 0.5465196913d0 > 0.4082928771d0 > >O 0.3146749157d0 0.5473409101d0 >
Re: [QE-users] Ce19O32 cluster does not convergence
did you try using mixing_mode='local_tf' ? stefano On 29/09/19 16:08, Andrey Chibisov wrote: Hello. I study Ce19O32 cluster, but I can't get the total energy convergence. My input file is: calculation ='relax', restart_mode='from_scratch', !restart_mode='restart', wf_collect = .TRUE., verbosity='high' pseudo_dir='/home/achibisov/CeO2/PBEsol', outdir='/home/achibisov/CeO2/Ce19O32/temp', forc_conv_thr = 0.01 / ibrav=0, celldm(1)=47.2431531141d0, nat=51, ntyp=2, ecutwfc = 80.0, ecutrho = 800 nbnd = 216, nspin = 2, tot_magnetization = 0, !occupations='smearing', smearing='gaussian', degauss=0.001 !occupations='fixed', occupations='from_input', !input_dft='gaup', nqx1=3, nqx2=3, nqx3=3, !exxdiv_treatment='none' !x_gamma_extrapolation = .false. / conv_thr = 1.D-3, mixing_beta = 0.1, / ion_dynamics = 'bfgs', / cell_dynamics = 'bfgs', cell_dofree = 'all' / ATOMIC_SPECIES Ce 140.116000d0 Ce.UPF O 15.999400d0 O.UPF ATOMIC_POSITIONS (crystal) Ce 0.4868629311d0 0.3815474927d0 0.3558657432d0 Ce 0.3771040218d0 0.490420d0 0.3549706445d0 Ce 0.6997754464d0 0.490420d0 0.4702201205d0 Ce 0.4817073780d0 0.490420d0 0.6789561145d0 Ce 0.5929365462d0 0.490420d0 0.5766024711d0 Ce 0.4856620596d0 0.490420d0 0.4648645351d0 Ce 0.5970259661d0 0.490420d0 0.3568597695d0 Ce 0.4878552272d0 0.490420d0 0.2520196160d0 Ce 0.3758834729d0 0.3812732135d0 0.4636105009d0 Ce 0.5946046648d0 0.5992001660d0 0.4665465423d0 Ce 0.4834909260d0 0.5989686798d0 0.5739788312d0 Ce 0.4852252352d0 0.7025437161d0 0.4644374565d0 Ce 0.3742294968d0 0.490420d0 0.5727685260d0 Ce 0.4868629311d0 0.5992925073d0 0.3558657432d0 Ce 0.3758834729d0 0.5995667865d0 0.4636105009d0 Ce 0.2710982326d0 0.490420d0 0.4624561301d0 Ce 0.4852252352d0 0.2782962839d0 0.4644374565d0 Ce 0.4834909260d0 0.3818713202d0 0.5739788312d0 Ce 0.5946046648d0 0.3816398340d0 0.4665465423d0 O 0.4284190778d0 0.6603888564d0 0.4068385834d0 O 0.4284190778d0 0.3204511436d0 0.4068385834d0 O 0.4303395760d0 0.4335412916d0 0.2944091083d0 O 0.5406516600d0 0.3208219210d0 0.5230927952d0 O 0.4268663193d0 0.3204747807d0 0.5205121157d0 O 0.4252404411d0 0.4334727625d0 0.6353234695d0 O 0.4274621721d0 0.4342213819d0 0.5206566174d0 O 0.4294662094d0 0.4340081656d0 0.4077237855d0 O 0.5453391746d0 0.4338342959d0 0.2948938831d0 O 0.5436599091d0 0.3208116404d0 0.4083172133d0 O 0.5435957226d0 0.4343203087d0 0.4082928771d0 O 0.6574624760d0 0.4339635776d0 0.4125821189d0 O 0.3132683540d0 0.4337662653d0 0.5196972618d0 O 0.4303395760d0 0.5472987084d0 0.2944091083d0 O 0.3146749157d0 0.4334990899d0 0.4063334249d0 O 0.6564105394d0 0.5474457199d0 0.5266229596d0 O 0.4268663193d0 0.6603652193d0 0.5205121157d0 O 0.4252404411d0 0.5473672375d0 0.6353234695d0 O 0.3132683540d0 0.5470737347d0 0.5196972618d0 O 0.4274621721d0 0.5466186181d0 0.5206566174d0
[QE-users] Ce19O32 cluster does not convergence
Hello. I study Ce19O32 cluster, but I can't get the total energy convergence. My input file is: calculation ='relax', restart_mode='from_scratch', !restart_mode='restart', wf_collect = .TRUE., verbosity='high' pseudo_dir='/home/achibisov/CeO2/PBEsol', outdir='/home/achibisov/CeO2/Ce19O32/temp', forc_conv_thr = 0.01 / ibrav=0, celldm(1)=47.2431531141d0, nat=51, ntyp=2, ecutwfc = 80.0, ecutrho = 800 nbnd = 216, nspin = 2, tot_magnetization = 0, !occupations='smearing', smearing='gaussian', degauss=0.001 !occupations='fixed', occupations='from_input', !input_dft='gaup', nqx1=3, nqx2=3, nqx3=3, !exxdiv_treatment='none' !x_gamma_extrapolation = .false. / conv_thr = 1.D-3, mixing_beta = 0.1, / ion_dynamics = 'bfgs', / cell_dynamics = 'bfgs', cell_dofree = 'all' / ATOMIC_SPECIES Ce 140.116000d0 Ce.UPF O 15.999400d0 O.UPF ATOMIC_POSITIONS (crystal) Ce 0.4868629311d0 0.3815474927d0 0.3558657432d0 Ce 0.3771040218d0 0.490420d0 0.3549706445d0 Ce 0.6997754464d0 0.490420d0 0.4702201205d0 Ce 0.4817073780d0 0.490420d0 0.6789561145d0 Ce 0.5929365462d0 0.490420d0 0.5766024711d0 Ce 0.4856620596d0 0.490420d0 0.4648645351d0 Ce 0.5970259661d0 0.490420d0 0.3568597695d0 Ce 0.4878552272d0 0.490420d0 0.2520196160d0 Ce 0.3758834729d0 0.3812732135d0 0.4636105009d0 Ce 0.5946046648d0 0.5992001660d0 0.4665465423d0 Ce 0.4834909260d0 0.5989686798d0 0.5739788312d0 Ce 0.4852252352d0 0.7025437161d0 0.4644374565d0 Ce 0.3742294968d0 0.490420d0 0.5727685260d0 Ce 0.4868629311d0 0.5992925073d0 0.3558657432d0 Ce 0.3758834729d0 0.5995667865d0 0.4636105009d0 Ce 0.2710982326d0 0.490420d0 0.4624561301d0 Ce 0.4852252352d0 0.2782962839d0 0.4644374565d0 Ce 0.4834909260d0 0.3818713202d0 0.5739788312d0 Ce 0.5946046648d0 0.3816398340d0 0.4665465423d0 O 0.4284190778d0 0.6603888564d0 0.4068385834d0 O 0.4284190778d0 0.3204511436d0 0.4068385834d0 O 0.4303395760d0 0.4335412916d0 0.2944091083d0 O 0.5406516600d0 0.3208219210d0 0.5230927952d0 O 0.4268663193d0 0.3204747807d0 0.5205121157d0 O 0.4252404411d0 0.4334727625d0 0.6353234695d0 O 0.4274621721d0 0.4342213819d0 0.5206566174d0 O 0.4294662094d0 0.4340081656d0 0.4077237855d0 O 0.5453391746d0 0.4338342959d0 0.2948938831d0 O 0.5436599091d0 0.3208116404d0 0.4083172133d0 O 0.5435957226d0 0.4343203087d0 0.4082928771d0 O 0.6574624760d0 0.4339635776d0 0.4125821189d0 O 0.3132683540d0 0.4337662653d0 0.5196972618d0 O 0.4303395760d0 0.5472987084d0 0.2944091083d0 O 0.3146749157d0 0.4334990899d0 0.4063334249d0 O 0.6564105394d0 0.5474457199d0 0.5266229596d0 O 0.4268663193d0 0.6603652193d0 0.5205121157d0 O 0.4252404411d0 0.5473672375d0 0.6353234695d0 O 0.3132683540d0 0.5470737347d0 0.5196972618d0 O 0.4274621721d0 0.5466186181d0 0.5206566174d0 O 0.4294662094d0 0.5468318344d0 0.4077237855d0
