<br><br><div class="gmail_quote">2012/5/10 <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Today's Topics:<br>
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1. Re: Pw_forum Digest, Vol 59, Issue 19 (Magdalena Birowska)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 10 May 2012 14:03:09 +0200<br>
From: Magdalena Birowska <<a href="mailto:magda.birowska@gmail.com">magda.birowska@gmail.com</a>><br>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 59, Issue 19<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CA%2BH_66F-_9e3vypOTfV61_3J1R2q9uaXS4CRZ6ZidEQjFa51bQ@mail.gmail.com">CA+H_66F-_9e3vypOTfV61_3J1R2q9uaXS4CRZ6ZidEQjFa51bQ@mail.gmail.com</a>><br>
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<br>
2012/5/10 <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>><br>
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> Today's Topics:<br>
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> 1. GaAs surface with fractional charges H Zval=1.25, very large<br>
> estimated scf accuracy (Magdalena Birowska)<br>
> 2. Shift in K points (manoj narayanan)<br>
> 3. Re: GaAs surface with fractional charges H Zval=1.25, very<br>
> large estimated scf accuracy (Giuseppe Mattioli)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Thu, 10 May 2012 12:57:06 +0200<br>
> From: Magdalena Birowska <<a href="mailto:magda.birowska@gmail.com">magda.birowska@gmail.com</a>><br>
> Subject: [Pw_forum] GaAs surface with fractional charges H Zval=1.25,<br>
> very large estimated scf accuracy<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <<a href="mailto:CA%2BH_66GKg7kWhg95McrDYX0OLBF8pRE0xKPOzkEBhsLxGUKoRQ@mail.gmail.com">CA+H_66GKg7kWhg95McrDYX0OLBF8pRE0xKPOzkEBhsLxGUKoRQ@mail.gmail.com</a><br>
> ><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> Dear All,<br>
><br>
> I am trying to relax a surface slab of GaAs which has 72 atoms.<br>
> I found strange behaviour of first cycle of scf convergence.<br>
> The estimated scf convergence is huge. I terminated Ga surface using<br>
> fractional charges<br>
> H=1.25, which I downloaded from the quantum espresso official website.<br>
> When I use H=1, I don't see such a behaviour.<br>
> Can anyone kindly suggest the possible source of error on my part.<br>
><br>
> First cycle of SCF convergence:<br>
> estimated scf accuracy < 3906.28215610 Ry<br>
> estimated scf accuracy < 39347.40892210 Ry<br>
> estimated scf accuracy < 18170.90673442 Ry<br>
> estimated scf accuracy < 15951.19730682 Ry<br>
> estimated scf accuracy < 15662.52132268 Ry<br>
> estimated scf accuracy < 12286.77018220 Ry<br>
> estimated scf accuracy < 12233.77236956 Ry<br>
> estimated scf accuracy < 11694.83354422 Ry<br>
> estimated scf accuracy < 15271.15048386 Ry<br>
> estimated scf accuracy < 15566.68838647 Ry<br>
> estimated scf accuracy < 47265.52643459 Ry<br>
> estimated scf accuracy < 22511.42062539 Ry<br>
> estimated scf accuracy < 24008.31787289 Ry<br>
> estimated scf accuracy < 12935.76752149 Ry<br>
> estimated scf accuracy < 16811.33660587 Ry<br>
> estimated scf accuracy < 10992.92010369 Ry<br>
> estimated scf accuracy < 4144.02105761 Ry<br>
> estimated scf accuracy < 30138.05735660 Ry<br>
> estimated scf accuracy < 10240.01360270 Ry<br>
> estimated scf accuracy < 16789.80502995 Ry<br>
> estimated scf accuracy < 6254.96875173 Ry<br>
> estimated scf accuracy < 5678.83239125 Ry<br>
> estimated scf accuracy < 5653.94732457 Ry<br>
> estimated scf accuracy < 4634.85427954 Ry<br>
> estimated scf accuracy < 4748.33851037 Ry<br>
> estimated scf accuracy < 4570.74005737 Ry<br>
> estimated scf accuracy < 2807.69984889 Ry<br>
> estimated scf accuracy < 5304.65877872 Ry<br>
> estimated scf accuracy < 2066.38501462 Ry<br>
> estimated scf accuracy < 17495.61285271 Ry<br>
> estimated scf accuracy < 18676.38196709 Ry<br>
> estimated scf accuracy < 10884.14492461 Ry<br>
> estimated scf accuracy < 17200.92388789 Ry<br>
> estimated scf accuracy < <a href="tel:1160.48758157" value="+16048758157">1160.48758157</a> Ry<br>
> estimated scf accuracy < 1080.24247591 Ry<br>
> estimated scf accuracy < 399.14797137 Ry<br>
> estimated scf accuracy < 122.19296219 Ry<br>
> estimated scf accuracy < 99.50315590 Ry<br>
> estimated scf accuracy < 55.04456371 Ry<br>
> estimated scf accuracy < 9.17378773 Ry<br>
> estimated scf accuracy < 1.52941820 Ry<br>
> estimated scf accuracy < 4.24567233 Ry<br>
> estimated scf accuracy < 31.40572065 Ry<br>
> estimated scf accuracy < 0.15173499 Ry<br>
> estimated scf accuracy < 0.25128323 Ry<br>
> estimated scf accuracy < 0.08254494 Ry<br>
> estimated scf accuracy < 0.04825066 Ry<br>
> estimated scf accuracy < 0.02330525 Ry<br>
> estimated scf accuracy < 0.01482943 Ry<br>
> estimated scf accuracy < 0.00395579 Ry<br>
> estimated scf accuracy < 0.00021627 Ry<br>
> estimated scf accuracy < 0.00002718 Ry<br>
> estimated scf accuracy < 0.00001596 Ry<br>
> estimated scf accuracy < 0.00000423 Ry<br>
> estimated scf accuracy < 0.00000096 Ry<br>
> estimated scf accuracy < 0.00000049 Ry<br>
> estimated scf accuracy < 0.00000040 Ry<br>
> estimated scf accuracy < 0.00000004 Ry<br>
> estimated scf accuracy < 8.2E-09 Ry<br>
><br>
> My input file:<br>
><br>
> &CONTROL<br>
> calculation = "relax" ,<br>
> restart_mode = 'from_scratch' ,<br>
> outdir='/tmp/GaAs/' ,<br>
> pseudo_dir = './' ,<br>
> prefix='GaAs'<br>
> disk_io = 'default' ,<br>
> ! verbosity = 'default' ,<br>
> tstress = .true. ,<br>
> tprnfor = .true. ,<br>
> nstep = 200 ,<br>
> etot_conv_thr = 1.0E-5 ,<br>
> forc_conv_thr = 1.0D-6 ,<br>
> ! iprint = 3 ,<br>
> max_seconds = 6000000 ,<br>
> dt = 1000000 ,<br>
> /<br>
> &SYSTEM<br>
> ibrav = 0 ,<br>
> celldm(1) =7.383383939,<br>
> ! B = 3.70971016 ,<br>
> ! C = 3.70971016 ,<br>
> ! cosAB = 0.49517470 ,<br>
> ! cosAC = 0.49517470 ,<br>
> ! cosBC = 0.49517470 ,<br>
> nat = 72 ,<br>
> ntyp = 3 ,<br>
> ecutwfc = 40.0 ,<br>
> !ecutrho = 320.0 ,<br>
> occupations = 'smearing' ,<br>
> smearing = 'fd' ,<br>
> degauss = 0.005 ,<br>
> !nspin = 2 ,<br>
> lda_plus_u = .false. ,<br>
><br>
> !celldm(1) = 3.907118519,<br>
> !celldm(3) = 10.D0,<br>
><br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 700 ,<br>
> conv_thr = 1.0d-8 ,<br>
> diagonalization = 'cg' ,<br>
> /<br>
> &IONS<br>
> bfgs_ndim =3,<br>
> pot_extrapolation='atomic',<br>
> /<br>
> &CELL<br>
> cell_dynamics = 'damp-w' ,<br>
> press = 0.00 ,<br>
> ! wmass = 0.00700000 ,<br>
> cell_dofree = 'xyz' ,<br>
> /<br>
> CELL_PARAMETERS cubic<br>
> 2.00000 0.000000 0.000000<br>
> 0.00000 2.000000 0.000000<br>
> 0.00000 0.000000 10.00000<br>
> ATOMIC_SPECIES<br>
> Ga 69.723 Ga.rrkj3.UPF<br>
> As 74.922 As.rrkj3.UPF<br>
> H 1.00794 H-1.25.UPF<br>
> ATOMIC_POSITIONS {alat}<br>
> Ga 0.00000050 -0.00000025 0.00682815<br>
> Ga 0.49999874 0.49924596 0.70857798<br>
> As 0.50000024 0.00000000 0.35277077<br>
> As -0.00000050 0.49920484 1.06302457<br>
> Ga -0.00000075 1.00000049 0.00921110<br>
> Ga 0.50000024 1.50075426 0.70857948<br>
> As 0.49999949 1.00000074 0.35474173<br>
> As -0.00000050 1.50079488 1.06302507<br>
> Ga 0.00000000 0.00000050 1.42032605<br>
> Ga 0.49999974 0.50287293 2.12975309<br>
> As 0.49999999 0.00000025 1.77702420<br>
> As 0.00000000 0.50483913 2.48497829<br>
> Ga -0.00000025 0.99999948 1.41672691<br>
> Ga 0.49999949 1.49712679 2.12975209<br>
> As 0.49999974 0.99999923 1.77125600<br>
> As 0.00000000 1.49516135 2.48497904<br>
> Ga 0.00000025 -0.00000176 2.83068972<br>
> Ga 0.49999774 0.48620728 3.55158193<br>
> As 0.49999999 -0.00000125 3.18153191<br>
> As -0.00000075 0.47707341 3.90604332<br>
> Ga -0.00000050 0.99999798 2.85092365<br>
> Ga 0.49999849 1.51379294 3.55158244<br>
> As 0.50000100 0.99999923 3.21014318<br>
> As 0.00000000 1.52292731 3.90604307<br>
> Ga 0.00000000 0.00000025 4.30422216<br>
> Ga 0.49999974 0.55140319 4.97156294<br>
> As 0.49999974 0.00000075 4.67996164<br>
> As 0.00000000 0.69861686 5.30991586<br>
> Ga 0.00000000 0.99999948 4.21931590<br>
> Ga 0.49999949 1.44859754 4.97156219<br>
> As 0.50000024 1.00000024 4.55459604<br>
> As 0.00000000 1.30138387 5.30991436<br>
> H 0.00000025 0.29006390 -0.24872539<br>
> H 0.00000000 -0.29006290 -0.24872389<br>
> H -0.00000075 1.29045005 -0.24574939<br>
> H -0.00000075 0.70954892 -0.24574989<br>
> Ga 1.00000050 -0.00000025 0.00682815<br>
> Ga 1.49999874 0.49924596 0.70857798<br>
> As 1.50000024 0.00000000 0.35277077<br>
> As 0.99999950 0.49920484 1.06302457<br>
> Ga 0.99999925 1.00000049 0.00921110<br>
> Ga 1.50000024 1.50075426 0.70857948<br>
> As 1.49999949 1.00000074 0.35474173<br>
> As 0.99999950 1.50079488 1.06302507<br>
> Ga 1.00000000 0.00000050 1.42032605<br>
> Ga 1.49999974 0.50287293 2.12975309<br>
> As 1.49999999 0.00000025 1.77702420<br>
> As 1.00000000 0.50483913 2.48497829<br>
> Ga 0.99999975 0.99999948 1.41672691<br>
> Ga 1.49999949 1.49712679 2.12975209<br>
> As 1.49999974 0.99999923 1.77125600<br>
> As 1.00000000 1.49516135 2.48497904<br>
> Ga 1.00000025 -0.00000176 2.83068972<br>
> Ga 1.49999774 0.48620728 3.55158193<br>
> As 1.49999999 -0.00000125 3.18153191<br>
> As 0.99999925 0.47707341 3.90604332<br>
> Ga 0.99999950 0.99999798 2.85092365<br>
> Ga 1.49999849 1.51379294 3.55158244<br>
> As 1.50000100 0.99999923 3.21014318<br>
> As 1.00000000 1.52292731 3.90604307<br>
> Ga 1.00000000 0.00000025 4.30422216<br>
> Ga 1.49999974 0.55140319 4.97156294<br>
> As 1.49999974 0.00000075 4.67996164<br>
> As 1.00000000 0.69861686 5.30991586<br>
> Ga 1.00000000 0.99999948 4.21931590<br>
> Ga 1.49999949 1.44859754 4.97156219<br>
> As 1.50000024 1.00000024 4.55459604<br>
> As 1.00000000 1.30138387 5.30991436<br>
> H 1.00000025 0.29006390 -0.24872539<br>
> H 1.00000000 -0.29006290 -0.24872389<br>
> H 0.99999925 1.29045005 -0.24574939<br>
> H 0.99999925 0.70954892 -0.24574989<br>
> K_POINTS automatic<br>
> 4 4 1 0 0 0<br>
><br>
> Best regards<br>
> Magdalena Birowska<br>
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><br>
> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Thu, 10 May 2012 16:55:15 +0530<br>
> From: manoj narayanan <<a href="mailto:manojnarayan86@gmail.com">manojnarayan86@gmail.com</a>><br>
> Subject: [Pw_forum] Shift in K points<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <CAFy9OsnREKML3M9NigU23JspzTtQR=<a href="mailto:5AgHqA6ustmtKovWH6qA@mail.gmail.com">5AgHqA6ustmtKovWH6qA@mail.gmail.com</a><br>
> ><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> Hello all<br>
> Can any one tell in detail about shift in k point<br>
> mesh, like what and why it is ? and off course any relevant reference<br>
> regarding this will also be helpful.<br>
><br>
> Thanking you in advance<br>
> Manoj N<br>
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> ------------------------------<br>
><br>
> Message: 3<br>
> Date: Thu, 10 May 2012 13:45:36 +0200<br>
> From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
> Subject: Re: [Pw_forum] GaAs surface with fractional charges H<br>
> Zval=1.25, very large estimated scf accuracy<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID: <<a href="mailto:201205101345.37253.giuseppe.mattioli@ism.cnr.it">201205101345.37253.giuseppe.mattioli@ism.cnr.it</a>><br>
> Content-Type: Text/Plain; charset="iso-8859-15"<br>
><br>
><br>
> Dear Magdalena<br>
> Why do you suspect that your calculation has something wrong if it reaches<br>
> convergence in a not<br>
> unusually large number of scf steps? How does the second bfgs step,<br>
> starting from the previous wfc<br>
> and density, perform the scf?<br>
><br>
<br></blockquote><div>From the output I got :<br></div><div> starting charge 263.92728, renormalised to 266.00000<br> negative rho (up, down): 0.236E-02 0.000E+00<br> Starting wfc are 264 randomized atomic wfcs,<br>
Why 264 atomic wfcs, shouldn't be 266 or fractional electron don't count?<br><br><br> </div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Yes it starts from previous wfc and density and finally I got relaxed<br>
surface.<br>
But I was wondering why the scf estimated accuracy is so huge at the<br>
beginning of my calculations.<br>
<br>
Magda<br>
<br>
> Giuseppe<br>
><br>
> On Thursday 10 May 2012 12:57:06 Magdalena Birowska wrote:<br>
> > Dear All,<br>
> ><br>
> > I am trying to relax a surface slab of GaAs which has 72 atoms.<br>
> > I found strange behaviour of first cycle of scf convergence.<br>
> > The estimated scf convergence is huge. I terminated Ga surface using<br>
> > fractional charges<br>
> > H=1.25, which I downloaded from the quantum espresso official website.<br>
> > When I use H=1, I don't see such a behaviour.<br>
> > Can anyone kindly suggest the possible source of error on my part.<br>
> ><br>
> > First cycle of SCF convergence:<br>
> > estimated scf accuracy < 3906.28215610 Ry<br>
> > estimated scf accuracy < 39347.40892210 Ry<br>
> > estimated scf accuracy < 18170.90673442 Ry<br>
> > estimated scf accuracy < 15951.19730682 Ry<br>
> > estimated scf accuracy < 15662.52132268 Ry<br>
> > estimated scf accuracy < 12286.77018220 Ry<br>
> > estimated scf accuracy < 12233.77236956 Ry<br>
> > estimated scf accuracy < 11694.83354422 Ry<br>
> > estimated scf accuracy < 15271.15048386 Ry<br>
> > estimated scf accuracy < 15566.68838647 Ry<br>
> > estimated scf accuracy < 47265.52643459 Ry<br>
> > estimated scf accuracy < 22511.42062539 Ry<br>
> > estimated scf accuracy < 24008.31787289 Ry<br>
> > estimated scf accuracy < 12935.76752149 Ry<br>
> > estimated scf accuracy < 16811.33660587 Ry<br>
> > estimated scf accuracy < 10992.92010369 Ry<br>
> > estimated scf accuracy < 4144.02105761 Ry<br>
> > estimated scf accuracy < 30138.05735660 Ry<br>
> > estimated scf accuracy < 10240.01360270 Ry<br>
> > estimated scf accuracy < 16789.80502995 Ry<br>
> > estimated scf accuracy < 6254.96875173 Ry<br>
> > estimated scf accuracy < 5678.83239125 Ry<br>
> > estimated scf accuracy < 5653.94732457 Ry<br>
> > estimated scf accuracy < 4634.85427954 Ry<br>
> > estimated scf accuracy < 4748.33851037 Ry<br>
> > estimated scf accuracy < 4570.74005737 Ry<br>
> > estimated scf accuracy < 2807.69984889 Ry<br>
> > estimated scf accuracy < 5304.65877872 Ry<br>
> > estimated scf accuracy < 2066.38501462 Ry<br>
> > estimated scf accuracy < 17495.61285271 Ry<br>
> > estimated scf accuracy < 18676.38196709 Ry<br>
> > estimated scf accuracy < 10884.14492461 Ry<br>
> > estimated scf accuracy < 17200.92388789 Ry<br>
> > estimated scf accuracy < <a href="tel:1160.48758157" value="+16048758157">1160.48758157</a> Ry<br>
> > estimated scf accuracy < 1080.24247591 Ry<br>
> > estimated scf accuracy < 399.14797137 Ry<br>
> > estimated scf accuracy < 122.19296219 Ry<br>
> > estimated scf accuracy < 99.50315590 Ry<br>
> > estimated scf accuracy < 55.04456371 Ry<br>
> > estimated scf accuracy < 9.17378773 Ry<br>
> > estimated scf accuracy < 1.52941820 Ry<br>
> > estimated scf accuracy < 4.24567233 Ry<br>
> > estimated scf accuracy < 31.40572065 Ry<br>
> > estimated scf accuracy < 0.15173499 Ry<br>
> > estimated scf accuracy < 0.25128323 Ry<br>
> > estimated scf accuracy < 0.08254494 Ry<br>
> > estimated scf accuracy < 0.04825066 Ry<br>
> > estimated scf accuracy < 0.02330525 Ry<br>
> > estimated scf accuracy < 0.01482943 Ry<br>
> > estimated scf accuracy < 0.00395579 Ry<br>
> > estimated scf accuracy < 0.00021627 Ry<br>
> > estimated scf accuracy < 0.00002718 Ry<br>
> > estimated scf accuracy < 0.00001596 Ry<br>
> > estimated scf accuracy < 0.00000423 Ry<br>
> > estimated scf accuracy < 0.00000096 Ry<br>
> > estimated scf accuracy < 0.00000049 Ry<br>
> > estimated scf accuracy < 0.00000040 Ry<br>
> > estimated scf accuracy < 0.00000004 Ry<br>
> > estimated scf accuracy < 8.2E-09 Ry<br>
> ><br>
> > My input file:<br>
> ><br>
> > &CONTROL<br>
> > calculation = "relax" ,<br>
> > restart_mode = 'from_scratch' ,<br>
> > outdir='/tmp/GaAs/' ,<br>
> > pseudo_dir = './' ,<br>
> > prefix='GaAs'<br>
> > disk_io = 'default' ,<br>
> > ! verbosity = 'default' ,<br>
> > tstress = .true. ,<br>
> > tprnfor = .true. ,<br>
> > nstep = 200 ,<br>
> > etot_conv_thr = 1.0E-5 ,<br>
> > forc_conv_thr = 1.0D-6 ,<br>
> > ! iprint = 3 ,<br>
> > max_seconds = 6000000 ,<br>
> > dt = 1000000 ,<br>
> > /<br>
> > &SYSTEM<br>
> > ibrav = 0 ,<br>
> > celldm(1) =7.383383939,<br>
> > ! B = 3.70971016 ,<br>
> > ! C = 3.70971016 ,<br>
> > ! cosAB = 0.49517470 ,<br>
> > ! cosAC = 0.49517470 ,<br>
> > ! cosBC = 0.49517470 ,<br>
> > nat = 72 ,<br>
> > ntyp = 3 ,<br>
> > ecutwfc = 40.0 ,<br>
> > !ecutrho = 320.0 ,<br>
> > occupations = 'smearing' ,<br>
> > smearing = 'fd' ,<br>
> > degauss = 0.005 ,<br>
> > !nspin = 2 ,<br>
> > lda_plus_u = .false. ,<br>
> ><br>
> > !celldm(1) = 3.907118519,<br>
> > !celldm(3) = 10.D0,<br>
> ><br>
> > /<br>
> > &ELECTRONS<br>
> > electron_maxstep = 700 ,<br>
> > conv_thr = 1.0d-8 ,<br>
> > diagonalization = 'cg' ,<br>
> > /<br>
> > &IONS<br>
> > bfgs_ndim =3,<br>
> > pot_extrapolation='atomic',<br>
> > /<br>
> > &CELL<br>
> > cell_dynamics = 'damp-w' ,<br>
> > press = 0.00 ,<br>
> > ! wmass = 0.00700000 ,<br>
> > cell_dofree = 'xyz' ,<br>
> > /<br>
> > CELL_PARAMETERS cubic<br>
> > 2.00000 0.000000 0.000000<br>
> > 0.00000 2.000000 0.000000<br>
> > 0.00000 0.000000 10.00000<br>
> > ATOMIC_SPECIES<br>
> > Ga 69.723 Ga.rrkj3.UPF<br>
> > As 74.922 As.rrkj3.UPF<br>
> > H 1.00794 H-1.25.UPF<br>
> > ATOMIC_POSITIONS {alat}<br>
> > Ga 0.00000050 -0.00000025 0.00682815<br>
> > Ga 0.49999874 0.49924596 0.70857798<br>
> > As 0.50000024 0.00000000 0.35277077<br>
> > As -0.00000050 0.49920484 1.06302457<br>
> > Ga -0.00000075 1.00000049 0.00921110<br>
> > Ga 0.50000024 1.50075426 0.70857948<br>
> > As 0.49999949 1.00000074 0.35474173<br>
> > As -0.00000050 1.50079488 1.06302507<br>
> > Ga 0.00000000 0.00000050 1.42032605<br>
> > Ga 0.49999974 0.50287293 2.12975309<br>
> > As 0.49999999 0.00000025 1.77702420<br>
> > As 0.00000000 0.50483913 2.48497829<br>
> > Ga -0.00000025 0.99999948 1.41672691<br>
> > Ga 0.49999949 1.49712679 2.12975209<br>
> > As 0.49999974 0.99999923 1.77125600<br>
> > As 0.00000000 1.49516135 2.48497904<br>
> > Ga 0.00000025 -0.00000176 2.83068972<br>
> > Ga 0.49999774 0.48620728 3.55158193<br>
> > As 0.49999999 -0.00000125 3.18153191<br>
> > As -0.00000075 0.47707341 3.90604332<br>
> > Ga -0.00000050 0.99999798 2.85092365<br>
> > Ga 0.49999849 1.51379294 3.55158244<br>
> > As 0.50000100 0.99999923 3.21014318<br>
> > As 0.00000000 1.52292731 3.90604307<br>
> > Ga 0.00000000 0.00000025 4.30422216<br>
> > Ga 0.49999974 0.55140319 4.97156294<br>
> > As 0.49999974 0.00000075 4.67996164<br>
> > As 0.00000000 0.69861686 5.30991586<br>
> > Ga 0.00000000 0.99999948 4.21931590<br>
> > Ga 0.49999949 1.44859754 4.97156219<br>
> > As 0.50000024 1.00000024 4.55459604<br>
> > As 0.00000000 1.30138387 5.30991436<br>
> > H 0.00000025 0.29006390 -0.24872539<br>
> > H 0.00000000 -0.29006290 -0.24872389<br>
> > H -0.00000075 1.29045005 -0.24574939<br>
> > H -0.00000075 0.70954892 -0.24574989<br>
> > Ga 1.00000050 -0.00000025 0.00682815<br>
> > Ga 1.49999874 0.49924596 0.70857798<br>
> > As 1.50000024 0.00000000 0.35277077<br>
> > As 0.99999950 0.49920484 1.06302457<br>
> > Ga 0.99999925 1.00000049 0.00921110<br>
> > Ga 1.50000024 1.50075426 0.70857948<br>
> > As 1.49999949 1.00000074 0.35474173<br>
> > As 0.99999950 1.50079488 1.06302507<br>
> > Ga 1.00000000 0.00000050 1.42032605<br>
> > Ga 1.49999974 0.50287293 2.12975309<br>
> > As 1.49999999 0.00000025 1.77702420<br>
> > As 1.00000000 0.50483913 2.48497829<br>
> > Ga 0.99999975 0.99999948 1.41672691<br>
> > Ga 1.49999949 1.49712679 2.12975209<br>
> > As 1.49999974 0.99999923 1.77125600<br>
> > As 1.00000000 1.49516135 2.48497904<br>
> > Ga 1.00000025 -0.00000176 2.83068972<br>
> > Ga 1.49999774 0.48620728 3.55158193<br>
> > As 1.49999999 -0.00000125 3.18153191<br>
> > As 0.99999925 0.47707341 3.90604332<br>
> > Ga 0.99999950 0.99999798 2.85092365<br>
> > Ga 1.49999849 1.51379294 3.55158244<br>
> > As 1.50000100 0.99999923 3.21014318<br>
> > As 1.00000000 1.52292731 3.90604307<br>
> > Ga 1.00000000 0.00000025 4.30422216<br>
> > Ga 1.49999974 0.55140319 4.97156294<br>
> > As 1.49999974 0.00000075 4.67996164<br>
> > As 1.00000000 0.69861686 5.30991586<br>
> > Ga 1.00000000 0.99999948 4.21931590<br>
> > Ga 1.49999949 1.44859754 4.97156219<br>
> > As 1.50000024 1.00000024 4.55459604<br>
> > As 1.00000000 1.30138387 5.30991436<br>
> > H 1.00000025 0.29006390 -0.24872539<br>
> > H 1.00000000 -0.29006290 -0.24872389<br>
> > H 0.99999925 1.29045005 -0.24574939<br>
> > H 0.99999925 0.70954892 -0.24574989<br>
> > K_POINTS automatic<br>
> > 4 4 1 0 0 0<br>
> ><br>
> > Best regards<br>
> > Magdalena Birowska<br>
><br>
> --<br>
> ********************************************************<br>
> - Article premier - Les hommes naissent et demeurent<br>
> libres et ?gaux en droits. Les distinctions sociales<br>
> ne peuvent ?tre fond?es que sur l'utilit? 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 libert?,<br>
> la propri?t?, la s?ret? et la r?sistance ? 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 href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
><br>
><br>
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