<div dir="ltr">Dear QE Developers and Users,<div><br></div><div>I am calculating electronic structure for some two-dimensional slab materials. However, when I switch on the spin polarization calculations, i.e., nspin = 2 and specify the total magnetization, the program crashes (with obscured MPI errors) a few minutes after these lines</div><div><br></div><div>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Estimated total dynamical RAM ><span class="gmail-Apple-converted-space"> </span>13.41 GB</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Generating pointlists ...</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>new r_m : <span class="gmail-Apple-converted-space"> </span>0.0687 (alat units)<span class="gmail-Apple-converted-space"> </span>1.6593 (a.u.) for type<span class="gmail-Apple-converted-space"> </span>1</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>new r_m : <span class="gmail-Apple-converted-space"> </span>0.0744 (alat units)<span class="gmail-Apple-converted-space"> </span>1.7956 (a.u.) for type<span class="gmail-Apple-converted-space"> </span>2</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>new r_m : <span class="gmail-Apple-converted-space"> </span>0.0687 (alat units)<span class="gmail-Apple-converted-space"> </span>1.6593 (a.u.) for type<span class="gmail-Apple-converted-space"> </span>3</span></p>
<p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Check: negative core charge= <span class="gmail-Apple-converted-space"> </span>-0.000002</span></p>
<p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Initial potential from superposition of free atoms</span></p>
<p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>starting charge<span class="gmail-Apple-converted-space"> </span>431.98888, renormalised to<span class="gmail-Apple-converted-space"> </span>432.00000</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Starting wfcs are<span class="gmail-Apple-converted-space"> </span>336 randomized atomic wfcs</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Checking if some PAW data can be deallocated...</span></p>
<p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>total cpu time spent up to now is<span class="gmail-Apple-converted-space"> </span>517.0 secs</span></p>
<p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Self-consistent Calculation</span></p>
<p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0);min-height:13px"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>iteration #<span class="gmail-Apple-converted-space"> </span>1 <span class="gmail-Apple-converted-space"> </span>ecut=<span class="gmail-Apple-converted-space"> </span>45.00 Ry <span class="gmail-Apple-converted-space"> </span>beta= 0.70</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>Davidson diagonalization with overlap</span></p><div><br></div><div>I am running parallel using mpirun in 12 processor, using qe v7.1. I suspected that the error comes due to insufficient available RAM since I used to have 16 GB RAM in my desktop computer. However, I recently upgraded my machine to a 32 GB RAM, but the problem persists. It only occurs when spin polarized calculation is activated. I have scrolled through the troubleshooting on the QE webpage without avail.</div><div><br></div><div>However, when I calculate using qe v.6.5 in the same machine, that calculation works smoothly without any error and the results appear to be consistent with the literature, even using my previous 16 GB machine. At this moment, I will probably employ qe v6.5 for my project, but in the future I will probably have to switch to qe v7.1 since it has more user friendly input, especially for DFT+U(+V) calculations. I believe that I compiled both versions using the same compiler, environment, etc. Can anyone give insight into what happens in this case?. Please see below one of the input files.</div><div><br></div><div>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">&CONTROL</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>calculation = "scf",</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>pseudo_dir<span class="gmail-Apple-converted-space"> </span>= "/home/kit/pseudo",</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>prefix<span class="gmail-Apple-converted-space"> </span>= "TcS2"</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">&SYSTEM</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>ibrav <span class="gmail-Apple-converted-space"> </span>= 0,</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>nat <span class="gmail-Apple-converted-space"> </span>= 48,</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>ntyp<span class="gmail-Apple-converted-space"> </span>= 3,</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>ecutwfc <span class="gmail-Apple-converted-space"> </span>= 45.0,</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>ecutrho <span class="gmail-Apple-converted-space"> </span>= 400.0,</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>nbnd<span class="gmail-Apple-converted-space"> </span>= 300,</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>nspin <span class="gmail-Apple-converted-space"> </span>= 2,</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>tot_magnetization = 0.0,</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">&ELECTRONS</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>conv_thr<span class="gmail-Apple-converted-space"> </span>= 1.D-6,</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">/</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">ATOMIC_SPECIES</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc<span class="gmail-Apple-converted-space"> </span>1.0<span class="gmail-Apple-converted-space"> </span>Tc.pbe-spn-kjpaw_psl.0.3.0.UPF</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>1.0 <span class="gmail-Apple-converted-space"> </span>S.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">O <span class="gmail-Apple-converted-space"> </span>1.0 <span class="gmail-Apple-converted-space"> </span>O.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">CELL_PARAMETERS angstrom</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>12.77686627<span class="gmail-Apple-converted-space"> </span>0.000439202 <span class="gmail-Apple-converted-space"> </span>0.0000000000</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>6.265655336 <span class="gmail-Apple-converted-space"> </span>11.38463069 <span class="gmail-Apple-converted-space"> </span>0.0000000000</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>0.0000000000 <span class="gmail-Apple-converted-space"> </span>0.0000000000<span class="gmail-Apple-converted-space"> </span>12.0000000000</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS (angstrom)</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc<span class="gmail-Apple-converted-space"> </span>4.8681648205<span class="gmail-Apple-converted-space"> </span>2.8282950764<span class="gmail-Apple-converted-space"> </span>3.5252508077</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc<span class="gmail-Apple-converted-space"> </span>8.1008197205<span class="gmail-Apple-converted-space"> </span>8.6126403340<span class="gmail-Apple-converted-space"> </span>3.4465985039</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc <span class="gmail-Apple-converted-space"> </span>11.3639244342<span class="gmail-Apple-converted-space"> </span>2.8784058563<span class="gmail-Apple-converted-space"> </span>3.4322457212</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc <span class="gmail-Apple-converted-space"> </span>14.4814573750<span class="gmail-Apple-converted-space"> </span>8.5768900689<span class="gmail-Apple-converted-space"> </span>3.4611254097</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc<span class="gmail-Apple-converted-space"> </span>6.1243824517<span class="gmail-Apple-converted-space"> </span>5.2843499195<span class="gmail-Apple-converted-space"> </span>3.4054551976</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc<span class="gmail-Apple-converted-space"> </span>9.2859769258 <span class="gmail-Apple-converted-space"> </span>11.1205084954<span class="gmail-Apple-converted-space"> </span>3.5079358365</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc <span class="gmail-Apple-converted-space"> </span>12.5501517533<span class="gmail-Apple-converted-space"> </span>5.3022506153<span class="gmail-Apple-converted-space"> </span>3.4169441097</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc <span class="gmail-Apple-converted-space"> </span>15.6741199532 <span class="gmail-Apple-converted-space"> </span>11.0065008919<span class="gmail-Apple-converted-space"> </span>3.4286328276</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc<span class="gmail-Apple-converted-space"> </span>7.7507445536<span class="gmail-Apple-converted-space"> </span>3.0270212606<span class="gmail-Apple-converted-space"> </span>3.4850520394</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc <span class="gmail-Apple-converted-space"> </span>10.8988460162<span class="gmail-Apple-converted-space"> </span>8.7577382765<span class="gmail-Apple-converted-space"> </span>3.4795200336</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc <span class="gmail-Apple-converted-space"> </span>14.2359961500<span class="gmail-Apple-converted-space"> </span>2.9788305239<span class="gmail-Apple-converted-space"> </span>3.5567234082</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc <span class="gmail-Apple-converted-space"> </span>17.2968105508<span class="gmail-Apple-converted-space"> </span>8.7213588638<span class="gmail-Apple-converted-space"> </span>3.4983027213</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc<span class="gmail-Apple-converted-space"> </span>3.3282446476<span class="gmail-Apple-converted-space"> </span>5.1443856525<span class="gmail-Apple-converted-space"> </span>3.4209441226</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc<span class="gmail-Apple-converted-space"> </span>6.4739769360 <span class="gmail-Apple-converted-space"> </span>10.8711632169<span class="gmail-Apple-converted-space"> </span>3.4131114537</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc<span class="gmail-Apple-converted-space"> </span>9.7311834785<span class="gmail-Apple-converted-space"> </span>5.1660307518<span class="gmail-Apple-converted-space"> </span>3.3508718709</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">Tc <span class="gmail-Apple-converted-space"> </span>12.8666783326 <span class="gmail-Apple-converted-space"> </span>10.8623579371<span class="gmail-Apple-converted-space"> </span>3.4045446585</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">O <span class="gmail-Apple-converted-space"> </span>3.1137920855<span class="gmail-Apple-converted-space"> </span>1.8340040263<span class="gmail-Apple-converted-space"> </span>2.8437314208</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>6.2571314096<span class="gmail-Apple-converted-space"> </span>7.4854751992<span class="gmail-Apple-converted-space"> </span>2.2543358478</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>9.5006356517<span class="gmail-Apple-converted-space"> </span>1.7928248869<span class="gmail-Apple-converted-space"> </span>2.2529842668</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>12.6411190583<span class="gmail-Apple-converted-space"> </span>7.4899016463<span class="gmail-Apple-converted-space"> </span>2.2587652221</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>7.9847223086<span class="gmail-Apple-converted-space"> </span>6.4038356725<span class="gmail-Apple-converted-space"> </span>4.5777392883</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>4.8962261249<span class="gmail-Apple-converted-space"> </span>0.6975177059<span class="gmail-Apple-converted-space"> </span>4.7296406164</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>14.3689559497<span class="gmail-Apple-converted-space"> </span>6.4084516267<span class="gmail-Apple-converted-space"> </span>4.6338911929</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>11.2379182648<span class="gmail-Apple-converted-space"> </span>0.7248293366<span class="gmail-Apple-converted-space"> </span>4.6234599177</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>6.3857249671<span class="gmail-Apple-converted-space"> </span>1.6210681936<span class="gmail-Apple-converted-space"> </span>2.1281352130</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>9.5843737492<span class="gmail-Apple-converted-space"> </span>7.3557709822<span class="gmail-Apple-converted-space"> </span>2.0824456746</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>12.9061272023<span class="gmail-Apple-converted-space"> </span>1.6249759542<span class="gmail-Apple-converted-space"> </span>2.1129453253</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>15.9711498518<span class="gmail-Apple-converted-space"> </span>7.3044166930<span class="gmail-Apple-converted-space"> </span>2.1167131928</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>4.6714178180<span class="gmail-Apple-converted-space"> </span>6.5610930509<span class="gmail-Apple-converted-space"> </span>4.7821288486</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>1.4695208609<span class="gmail-Apple-converted-space"> </span>0.8523433049<span class="gmail-Apple-converted-space"> </span>4.9063773474</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>11.0405869499<span class="gmail-Apple-converted-space"> </span>6.5714535109<span class="gmail-Apple-converted-space"> </span>4.7440592911</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>7.9263361365<span class="gmail-Apple-converted-space"> </span>0.8789461636<span class="gmail-Apple-converted-space"> </span>4.7849098351</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>4.7427209611<span class="gmail-Apple-converted-space"> </span>4.3507556506<span class="gmail-Apple-converted-space"> </span>1.7474840251</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>7.9816757552 <span class="gmail-Apple-converted-space"> </span>10.2271554545<span class="gmail-Apple-converted-space"> </span>1.7587366509</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>11.2223705617<span class="gmail-Apple-converted-space"> </span>4.4335242802<span class="gmail-Apple-converted-space"> </span>1.6923051278</span></p></div><div>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>14.3312847875 <span class="gmail-Apple-converted-space"> </span>10.1323762104<span class="gmail-Apple-converted-space"> </span>1.7207324077</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>6.2660255354<span class="gmail-Apple-converted-space"> </span>3.7405868577<span class="gmail-Apple-converted-space"> </span>5.1448279319</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>9.4350746439<span class="gmail-Apple-converted-space"> </span>9.4921695192<span class="gmail-Apple-converted-space"> </span>5.1486366434</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>12.7075366739<span class="gmail-Apple-converted-space"> </span>3.7421730369<span class="gmail-Apple-converted-space"> </span>5.1410100619</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>15.8245312495<span class="gmail-Apple-converted-space"> </span>9.4524306482<span class="gmail-Apple-converted-space"> </span>5.1701792036</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>7.8809512903<span class="gmail-Apple-converted-space"> </span>4.6588860216<span class="gmail-Apple-converted-space"> </span>1.8615919986</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>11.0189637439 <span class="gmail-Apple-converted-space"> </span>10.4539443529<span class="gmail-Apple-converted-space"> </span>1.9127673915</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>14.3237148512<span class="gmail-Apple-converted-space"> </span>4.6134719981<span class="gmail-Apple-converted-space"> </span>1.9111670166</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>17.4334448548 <span class="gmail-Apple-converted-space"> </span>10.3755910384<span class="gmail-Apple-converted-space"> </span>1.8930771966</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>3.1961933348<span class="gmail-Apple-converted-space"> </span>3.5770115187<span class="gmail-Apple-converted-space"> </span>5.1205949040</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>6.3440523273<span class="gmail-Apple-converted-space"> </span>9.2028784653<span class="gmail-Apple-converted-space"> </span>5.0032681734</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S <span class="gmail-Apple-converted-space"> </span>9.5985204298<span class="gmail-Apple-converted-space"> </span>3.5271525709<span class="gmail-Apple-converted-space"> </span>4.9641169860</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">S<span class="gmail-Apple-converted-space"> </span>12.7275336090<span class="gmail-Apple-converted-space"> </span>9.2056351530<span class="gmail-Apple-converted-space"> </span>4.9996115212</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures">K_POINTS automatic</span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>4 4 1 0 0 0</span></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><br></span></p></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Aulia Sukma Hutama<div>Department of Chemistry</div><div>Universitas Gadjah Mada</div></div></div></div></div>