<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><pre style="width: 1602.64px;"><div><pre style="line-height: 23.324px; width: 1602.64px;">Dear <span style="line-height: 23.324px;">Paolo£¬</span></pre><pre style="width: 1602.64px;"><span style="line-height: 23.324px;"> </span><span lang="EN-US" style="line-height: 23.324px; white-space: normal; font-family: Arial, sans-serif;">When I use Gram-Schmidt,</span><span lang="EN-US" style="line-height: 23.324px; white-space: normal; font-size: 11.5pt; font-family: Arial, sans-serif; color: rgb(34, 34, 34);"> I am able to run cp.x </span><span lang="EN-US" style="line-height: 23.324px; white-space: normal; font-family: Arial, sans-serif;">.</span><span style="line-height: 23.324px;">Before I run cp.x ,the </span><span style="line-height: 23.324px; font-family: Arial, sans-serif; white-space: normal;"> </span><span style="line-height: 23.324px; font-family: Arial, sans-serif; white-space: normal;">atomic coordinate is </span><span style="line-height: 23.324px; font-family: Arial, sans-serif; white-space: normal;">orderd.</span><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;"> </span></pre><pre style="width: 1602.64px;"><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;">But </span><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;">when I use Gram-Schmidt</span><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;">,</span><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;">I don't know why the atomic coordinate</span><span lang="EN-US" style="line-height: 23.324px; white-space: normal; font-family: Arial, sans-serif;"> is disorderd. That means </span></pre><pre style="width: 1602.64px;"><span lang="EN-US" style="line-height: 23.324px; white-space: normal; font-family: Arial, sans-serif;">the molecular structure is </span><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;">disorderd.</span></pre><pre style="line-height: 23.8px; width: 1602.64px;"><div style="line-height: 23.324px;">I try to change the input file description (<span style="line-height: normal;">reduce the timestep) </span><span style="line-height: 23.324px;">.It has no effect .</span></div></pre><pre style="width: 1602.64px;"><span lang="EN-US" style="line-height: 23.324px; white-space: normal; font-family: Arial, sans-serif;"> </span><span lang="EN-US" style="line-height: 23.324px; white-space: normal; font-family: Arial, sans-serif;">Here is the </span><span style="line-height: 23.324px; font-family: Arial, sans-serif; white-space: normal;">orderd </span><span style="line-height: 23.324px; font-family: Arial, sans-serif; white-space: normal;"> </span><span style="line-height: 23.324px; font-family: Arial, sans-serif; white-space: normal;">atomic coordinate.</span></pre><pre style="line-height: 23.8px; width: 1602.64px;"><div style="line-height: 23.324px;"><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;"> </span><span style="line-height: 23.324px;">1 3.839200000 4.368500000 6.192500000</span></div><div style="line-height: 23.324px;"> 1 12.622200000 4.368500000 6.192500000</div><div style="line-height: 23.324px;"> 1 3.839200000 13.151500000 6.192500000</div><div style="line-height: 23.324px;"> 1 12.622200000 13.151500000 6.192500000</div><div style="line-height: 23.324px;"> 1 3.839200000 4.368500000 18.891500000</div><div style="line-height: 23.324px;"> 1 12.622200000 4.368500000 18.891500000</div><div style="line-height: 23.324px;"> 1 3.839200000 13.151500000 18.891500000</div><div style="line-height: 23.324px;"> 1 12.622200000 13.151500000 18.891500000</div><div style="line-height: 23.324px;"> 1 8.110300000 4.270400000 5.657600000</div><div style="line-height: 23.324px;"> 1 3.700500000 8.768100000 6.468500000</div><div style="line-height: 23.324px;"> 1 8.110300000 13.053400000 5.657600000</div><div style="line-height: 23.324px;"> 1 12.483500000 8.768100000 6.468500000</div></pre><pre style="width: 1602.64px;"><span lang="EN-US" style="line-height: 23.324px; white-space: normal; font-family: Arial, sans-serif;">Here is the </span><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;">disorderd </span><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;"> </span><span style="font-family: Arial, sans-serif; line-height: 23.324px; white-space: normal;">atomic coordinate.</span></pre><pre style="width: 1602.64px;"><span lang="EN-US"><pre style="width: 1602.64px;"> 1 -2974.896707510 2996.209985565***************</pre><pre style="width: 1602.64px;"> 1 -2974.896707510 2996.209985565***************</pre><pre style="width: 1602.64px;"> 1 2982.082731868-2967.402557190***************</pre><pre style="width: 1602.64px;"> 1 2984.827099434-2965.793683043***************</pre><pre style="width: 1602.64px;"> 1 2984.827099434-2965.793683043***************</pre><pre style="width: 1602.64px;"> 1 2984.827099434-2965.793683043***************</pre><pre style="width: 1602.64px;"> 1 2981.776364252 2993.428012641***************</pre><pre style="width: 1602.64px;"> 1 -2961.507388927 2981.577264955***************</pre><pre style="width: 1602.64px;"> 1 -2961.507388927 2981.577264955***************</pre></span></pre></div><div style="line-height: 23.324px;"><pre style="width: 1602.64px; line-height: 23.324px;"><br></pre><pre style="width: 1602.64px; line-height: 23.324px;"> Sc<span style="line-height: 23.324px;">hool of Renewable Energy, North China Electric Power University,</span></pre><pre style="width: 1602.64px; line-height: 23.324px;"> Beijing, 102206, China</pre></div><div style="line-height: 23.324px;"><br></div><div style="line-height: 23.324px;"><span style="line-height: 23.324px;">></span>Try to start the run with orthogonalization='Gram-Schmidt'</div><span style="line-height: 23.324px;">>Paolo
>On Fri, Nov 4, 2016 at 7:27 AM, ??? <13051613520@163.com> wrote:
>> Dear all!
>>
>>
>> I am trying to run the cp.x for my system. But always get a
>> error messages:
>> **Error in routine ortho(1): *ortho went bananas*.**
>> I have looked at the manal. It show that if it doesn't converge
>> reduce the timestep, or use options ortho_max and ortho_eps. But
>> no matter how i adjust parameter, it doesn't work.
>>
>> Here i am attaching my cp.x input file for your kind reference.
>>
>> &CONTROL
>> calculation = 'cp'
>> dt = 2.0 iprint = 10 isave = 100
>> ndw = 53
>> ndr = 52
>> outdir = './out/'
</span><div style="line-height: 23.324px;"><span style="line-height: 23.324px;">></span><span style="line-height: 23.324px;">></span><span style="line-height: 23.324px;">> nstep = 10000</span></div><div style="line-height: 23.324px;"><span style="line-height: 23.324px;">></span><span style="line-height: 23.324px;">> prefix = 'ABX3wfopt' restart_mode = 'restart' verbosity = 'high'</span></div></pre><pre style="width: 1602.64px; line-height: 23.324px;"><span style="line-height: 23.324px;">></span>> wf_collect = .false.
<span style="line-height: 23.324px;">></span>> ekin_conv_thr=1.e-5, etot_conv_thr=1.e-7, forc_conv_thr=1.e-5,
<span style="line-height: 23.324px;">></span>> pseudo_dir='./' / &SYSTEM
<span style="line-height: 23.324px;">></span>> celldm(3)=1.4459
<span style="line-height: 23.324px;">></span>> ecutrho = 120.0 ecutwfc = 30.0 ibrav = 7 celldm(1)=33.1948 nat = 96
<span style="line-height: 23.324px;">></span>> ntyp = 5 nr1b = 24 nr2b = 24 nr3b = 24 /
<span style="line-height: 23.324px;">></span>> emass_cutoff = 3.0
<span style="line-height: 23.324px;">></span>> &ELECTRONS electron_damping = 0.1 electron_dynamics = 'damp' emass = 400
<span style="line-height: 23.324px;">></span>> electron_temperature = 'not_controlled' /
<span style="line-height: 23.324px;">></span>> ion_temperature='not_controlled'
<span style="line-height: 23.324px;">></span>> &IONS ion_dynamics = 'damp' ion_damping=0.02 /
<span style="line-height: 23.324px;">></span>> H 1.0 H.pbe-rrkjus_psl.0.1.UPF
<span style="line-height: 23.324px;">></span>> ATOMIC_SPECIES Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF I 126.9
<span style="line-height: 23.324px;">></span>> I.pbe-n-rrkjus_psl.0.2.UPF C 12.0 C.pbe-n-rrkjus_psl.0.1.UPF N 14.0
<span style="line-height: 23.324px;">></span>> N.pbe-n-rrkjus_psl.0.1.UPF
<span style="line-height: 23.324px;">></span>> ATOMIC_POSITIONS angstrom
<span style="line-height: 23.324px;">></span>> Pb 4.2403 4.7040 6.2142
<span style="line-height: 23.324px;">></span>> Pb 13.0233 4.7040 6.2142
<span style="line-height: 23.324px;">></span>> Pb 4.2403 13.4870 6.2142
<span style="line-height: 23.324px;">></span>> ******************
<span style="line-height: 23.324px;">></span>> H 1.6831 0.8538 27.9733
<span style="line-height: 23.324px;">></span>> H 10.6759 -1.1096 25.9846
<span style="line-height: 23.324px;">></span>> H 10.4661 0.8538 27.9733
<span style="line-height: 23.324px;">></span>> Best regards,
<span style="line-height: 23.324px;">></span>>
<span style="line-height: 23.324px;">></span>> School of Renewable Energy, North China Electric Power University,
<span style="line-height: 23.324px;">></span>> Beijing, 102206, China
______________________________________
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<span style="line-height: 23.324px;">></span>--
<span style="line-height: 23.324px;">></span>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
<span style="line-height: 23.324px;">></span>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
<div><span style="line-height: 23.324px;">></span>Phone +39-0432-558216, fax +39-0432-558222</div><div><pre style="font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; font-variant-ligatures: normal; orphans: 2; widows: 2;"><span style="line-height: 23.324px; font-family: arial;">></span>_______________________________________________
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