[Pw_forum] optimized Vanderbilt pseudos

[Ludwig , Stephan]

Hello everybody,



i have a question:

I would like to youse optimized normconserving Vanderbilt pseudopotentials from 
the following webside : http://fpmd.ucdavis.edu/qso/potentials/ 
 

Do I have to be careful and  use a higher value for ecutrho like I have to when 
I use ultrasoft pseudos or is the default value 4*ecutwfc (suitable for 
normconserving pseudos) Ok for these pseudos.

I'm a little bit puzzeled because on the one hand these are normconserving 
pseudos on the other hand they are Vanderbilt pseudos.

As anybody experiences with these pseudos?



Thanks and Regards



Stephan

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[Pw_forum] Problems with high ecutwfc for a C H As F S containing compound

[Ludwig , Stephan]

Hi,

I have the problem that I want to simulate an organic conductor.

I'm looking for convergence of the total energy with respect to the ecutwfc.

In the end I want to do optical investigations with the yambo program.

As a criterion for convergence I decided to choose a total energy difference of 
less than one meV per atom between two scf calculations.



 
ecutwfc tot energy (Ry) tot energy per atom (Ry)tot energy per Atom in 
eV   
80  -3173,1197  -13,4454224576  -182,9342903348 
90  -3178,8757  -13,4698122881  -183,2661308812 
100 -3183,225   -13,4882415254  -183,5168734262 
120 -3189,049   -13,5129194915  -183,852634257  
140 -3192,482   -13,5274661017  -184,0505509693 
160 -3194,507   -13,5360466102  -184,1672947335 
180 -3195,727   -13,5412161017  -184,2376292482 
200 -3196,459   -13,5443177966  -184,279829957  
220 -3197,176   -13,5473559322  -184,3211658972 
240 -3197,176   -13,5473559322  -184,3211658972 
260 -3197,34-13,5480508475  -184,3306207008 
280 -3197,446   -13,5485-184,3367317324 
300 -3197,501   -13,5487330508  -184,3399025507 
320 -3197,5499  -13,5489402542  -184,3427216964 


As you see I can't reach the convergence criterion.

As I understood the ecutwfc which is suitable depends on the used 
pseudopotentials.

I used these ones from the QE-database:



H 1.00790 H.pz-vbc.UPF 
 C 12.01100 C.pz-vbc.UPF 
 F 18.98800 F.pz-hgh.UPF 
 S 32.06500 S.pz-bhs.UPF 
 As 74.92200 As.pz-bhs.UPF 



Does anybody knows which one causes the necessity of such a high ecutwfc?

Can anybody supply or suggest more suitable pseudos?



Thanks and regards



Stephan



The input file I use looks like this:



&CONTROL
 title = 'etot_vs_ecutwfc' ,
 calculation = 'scf' ,
 max_seconds = 5.D+5,
 restart_mode = 'from_scratch',
 wf_collect = .TRUE.,
 outdir = './' ,
 wfcdir = './' ,
 pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
 prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
 /
 &SYSTEM
 ibrav = -12,
 A = 32.783 ,
 B = 7.995 ,
 C = 11.170 ,
 cosAB = 0 ,
 cosAC = -0.132602381688 ,
 cosBC = 0 ,
 nat = 236,
 ntyp = 5,
 ecutwfc = 280 ,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 force_symmorphic = .TRUE.,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.0D-8
 /
ATOMIC_SPECIES
 H 1.00790 H.pz-vbc.UPF 
 C 12.01100 C.pz-vbc.UPF 
 F 18.98800 F.pz-hgh.UPF 
 S 32.06500 S.pz-bhs.UPF 
 As 74.92200 As.pz-bhs.UPF 
ATOMIC_POSITIONS angstroms 
 S 5.52835 0.29521 2.16999
 S 21.91985 4.29246 2.16999
 S 4.78777 7.69929 7.70567
 S 21.17927 3.70204 7.70567
 S 8.91117 6.37745 3.91040
 S 25.30267 2.38020 3.91040
 S 8.17058 1.61705 9.44608
 S 24.56208 5.61430 9.44608
 S 8.53628 0.30838 1.68728
 S 24.92778 4.30563 1.68728
 S 7.79569 7.68612 7.22296
 S 24.18719 3.68887 7.22296
 S 5.91488 6.35256 4.41083
 S 22.30638 2.35531 4.41083
 S 5.17429 1.64194 9.94651
 S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
 S 22.77175 0.24544 7.42335
 S 6.38025 4.24269 7.42335
 S 23.51233 7.74906 1.88767
 S 7.12083 3.75181 1.88767
 S 22.41272 6.31548 5.17143
 S 6.02122 2.31823 5.17143
 S 21.67213 1.67902 10.70711
 S 5.28063 5.67627 10.70711
 S 19.75130 0.27959 7.86510
 S 3.35980 4.27684 7.86510
 S 20.49188 7.71491 2.32941
 S 4.10038 3.71766 2.32941
 S 19.39879 6.33792 5.62425
 S 3.00729 2.34067 5.62425
 S 20.13937 1.65658 0.08857
 S 3.74787 5.65383 0.08857
 S 25.96310 0.08881 6.99046
 S 9.57160 4.08606 6.99046
 S 26.70368 7.90569 1.45478
 S 10.31218 3.90844 1.45478
 S 25.56056 6.28376 4.68983
 S 9.16906 2.28651 4.68983
 S 24.81997 1.71074 10.22551
 S 8.42848 5.70799 10.22551
 S 12.08748 6.57702 3.54505
 S 28.47898 2.57977 3.54505
 S 11.34689 1.41748 9.08073
 S 27.73839 5.41473 9.08073
 S 11.74373 0.68898 1.53781
 S 28.13523 4.68623 1.53781
 S 11.00315 7.30552 7.07349
 S 27.39465 3.30827 7.07349
 C 2.50124 7.97352 2.72134
 C 18.89274 3.97627 2.72134
 C 1.76066 0.02098 8.25702
 C 18.15215 4.01823 8.25702
 H 2.98979 0.63970 2.22534
 H 19.38129 4.63695 2.22534
 H 2.24920 7.35480 7.76102
 H 18.64071 3.35755 7.76102
 H 1.85588 0.41427 3.28266
 H 18.24738 4.41152 3.28266
 H 1.11530 7.58023 8.81834
 H 17.50680 3.58298 8.81834
 H 2.05231 7.38359 2.11352
 H 18.44381 3.38634 2.11352
 H 1.31173 0.61091 7.64920
 H 17.70323 4.60816 7.64920
 F 32.09159 6.20228 3.55280
 F 15.70009 2.20503 3.55280
 F 31.35101 1.79222 9.08848
 F 14.95951 5.78947 9.08848
 F 31.99917 0.61481 3.45094
 F 15.60767 4.61206 3.45094
 F 31.25859 7.37969 8.98662
 F 14.86709 3.38244 8.98662
 F 30.39326 0.65482 5.22458
 F 14.00176 4.65207 5.22458
 F 29.65268 7.33968 10.76026
 F 13.26118 3.34243 10.76026
 F 30.47339 6.23106 5.35854
 F 14.08189 2.23381 5.35854
 F 29.73280 1.76344 10.89422
 F 13.34130 5.76069 10.89422
 F 29.96030 7.30601 3.28598
 F 13.56880 3.30876 3.28598
 F 29.21972 0.68849 8.82166
 F 12.82821 4.68574 8.82166
 F -0.2

[Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

[Ludwig , Stephan]

Hello,



I want to work on a salt with space group monoclinic-base centered. This means 
ibrav=13 in th input file.

For simple monoclinic lattices there are two distinct possibilties to choose 
the unique axis (ibrav=12 or -12).

Ibrav=13 obviously chooses the c-axis to be the unique one.

Is there a possibility to choose the b-axis to be unique?



Thanks and regards



Stephan



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[Pw_forum] Problem with phonon dispersion: q2r no flfrc produced

[Ludwig , Stephan]



-Original message-
From: Ludwig, Stephan 
Sent: Thursday 13th August 2015 19:45
To: Forum, PWSCF (pw_forum@pwscf.org) 
Subject: q2r no flfrc produced

 

Hi,

I try to compute phonon dispersion and DOS. ph.x seems to work fine.

When I continue with the q2r routine with the following input:



&input
  fildyn='BaFe2As2_20K.dyn',
  zasr='simple',
  flfrc ='BaFe2As2_20K101010.fc'
/



q2r < q2r.in > q2r.out



I receive the following q2r.out-file:




 Program Q2R v.5.1 starts on 13Aug2015 at 19:14: 5

This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
 URL http://www.quantum-espresso.org";, 
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 1 processors

reading grid info from file BaFe2As2_20K.dyn0
 reading force constants from file BaFe2As2_20K.dyn1
 Dielectric Tensor not found
 nqs= 1
 q= 0. 0. 0.
 reading force constants from file BaFe2As2_20K.dyn2
 nqs= 2
 q= -0.2500 0.24820112 0.10764911
 q= 0.2500 -0.24820112 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn3
 nqs= 1
 q= 0.5000 -0.49640224 -0.21529822
 reading force constants from file BaFe2As2_20K.dyn4
 nqs= 2
 q= 0.2500 0.24820112 -0.10764911
 q= -0.2500 -0.24820112 0.10764911
 reading force constants from file BaFe2As2_20K.dyn5
 nqs= 2
 q= 0. 0.49640224 0.
 q= 0. -0.49640224 0.
 reading force constants from file BaFe2As2_20K.dyn6
 nqs= 2
 q= 0.7500 -0.24820112 -0.32294733
 q= -0.7500 0.24820112 0.32294733
 reading force constants from file BaFe2As2_20K.dyn7
 nqs= 2
 q= 0.5000 0. -0.21529822
 q= -0.5000 0. 0.21529822
 reading force constants from file BaFe2As2_20K.dyn8
 nqs= 1
 q= -0.5000 -0.49640224 0.21529822
 reading force constants from file BaFe2As2_20K.dyn9
 nqs= 2
 q= -0.7500 -0.24820112 0.32294733
 q= 0.7500 0.24820112 -0.32294733
 reading force constants from file BaFe2As2_20K.dyn10
 nqs= 1
 q= 0. -0.99280447 0.
 reading force constants from file BaFe2As2_20K.dyn11
 nqs= 2
 q= 0.2500 -0.24820112 0.10764911
 q= -0.2500 0.24820112 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn12
 nqs= 2
 q= 0. 0. 0.21529822
 q= 0. 0. -0.21529822
 reading force constants from file BaFe2As2_20K.dyn13
 nqs= 2
 q= 0.7500 -0.74460336 -0.10764911
 q= -0.7500 0.74460336 0.10764911
 reading force constants from file BaFe2As2_20K.dyn14
 nqs= 2
 q= 0.5000 -0.49640224 0.
 q= -0.5000 0.49640224 0.
 reading force constants from file BaFe2As2_20K.dyn15
 nqs= 2
 q= 0.5000 0. 0.
 q= -0.5000 0. 0.
 reading force constants from file BaFe2As2_20K.dyn16
 nqs= 2
 q= 0.2500 0.24820112 0.10764911
 q= -0.2500 -0.24820112 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn17
 nqs= 2
 q= 1. -0.49640224 -0.21529822
 q= -1. 0.49640224 0.21529822
 reading force constants from file BaFe2As2_20K.dyn18
 nqs= 2
 q= 0.7500 -0.24820112 -0.10764911
 q= -0.7500 0.24820112 0.10764911
 reading force constants from file BaFe2As2_20K.dyn19
 nqs= 2
 q= -0.2500 -0.74460336 0.32294733
 q= 0.2500 0.74460336 -0.32294733
 reading force constants from file BaFe2As2_20K.dyn20
 nqs= 2
 q= -0.5000 -0.49640224 0.43059643
 q= 0.5000 0.49640224 -0.43059643
 reading force constants from file BaFe2As2_20K.dyn21
 nqs= 2
 q= 0.2500 -1.24100559 0.10764911
 q= -0.2500 1.24100559 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn22
 nqs= 2
 q= 0. -0.99280447 0.21529822
 q= 0. 0.99280447 -0.21529822
 reading force constants from file BaFe2As2_20K.dyn23
 nqs= 2
 q= 0. -0.49640224 0.21529822
 q= 0. 0.49640224 -0.21529822
 reading force constants from file BaFe2As2_20K.dyn24
 nqs= 2
 q= -0.2500 -0.24820112 0.32294733
 q= 0.2500 0.24820112 -0.32294733
 reading force constants from file BaFe2As2_20K.dyn25
 nqs= 2
 q= 0.5000 -0.99280447 0.
 q= -0.5000 0.99280447 0.
 reading force constants from file BaFe2As2_20K.dyn26
 nqs= 2
 q= 0.2500 -0.74460336 0.10764911
 q= -0.2500 0.74460336 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn27
 nqs= 1
 q= -0.5000 0.49640224 -0.21529822
 reading force constants from file BaFe2As2_20K.dyn28
 nqs= 2
 q= -0.7500 0.74460336 -0.10764911
 q= 0.7500 -0.74460336 0.10764911
 reading force constants from file BaFe2As2_20K.dyn29
 nqs= 1
 q= 0. 0. -0.43059643
 reading force constants from file BaFe2As2_20K.dyn30
 nqs= 2
 q= -0.2500 0.74460336 -0.32294733
 q= 0.2500 -0.74460336 0.32294733
 reading force constants from file BaFe2As2_20K.dyn31

[Pw_forum] q2r no flfrc produced

[Ludwig , Stephan]

Hi,

I try to compute phonon dispersion and DOS. ph.x seems to work fine.

When I continue with the q2r routine with the following input:



&input
  fildyn='BaFe2As2_20K.dyn',
  zasr='simple',
  flfrc ='BaFe2As2_20K101010.fc'
/



q2r < q2r.in > q2r.out



I receive the following q2r.out-file:




 Program Q2R v.5.1 starts on 13Aug2015 at 19:14: 5

This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
 URL http://www.quantum-espresso.org";, 
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

Parallel version (MPI), running on 1 processors

reading grid info from file BaFe2As2_20K.dyn0
 reading force constants from file BaFe2As2_20K.dyn1
 Dielectric Tensor not found
 nqs= 1
 q= 0. 0. 0.
 reading force constants from file BaFe2As2_20K.dyn2
 nqs= 2
 q= -0.2500 0.24820112 0.10764911
 q= 0.2500 -0.24820112 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn3
 nqs= 1
 q= 0.5000 -0.49640224 -0.21529822
 reading force constants from file BaFe2As2_20K.dyn4
 nqs= 2
 q= 0.2500 0.24820112 -0.10764911
 q= -0.2500 -0.24820112 0.10764911
 reading force constants from file BaFe2As2_20K.dyn5
 nqs= 2
 q= 0. 0.49640224 0.
 q= 0. -0.49640224 0.
 reading force constants from file BaFe2As2_20K.dyn6
 nqs= 2
 q= 0.7500 -0.24820112 -0.32294733
 q= -0.7500 0.24820112 0.32294733
 reading force constants from file BaFe2As2_20K.dyn7
 nqs= 2
 q= 0.5000 0. -0.21529822
 q= -0.5000 0. 0.21529822
 reading force constants from file BaFe2As2_20K.dyn8
 nqs= 1
 q= -0.5000 -0.49640224 0.21529822
 reading force constants from file BaFe2As2_20K.dyn9
 nqs= 2
 q= -0.7500 -0.24820112 0.32294733
 q= 0.7500 0.24820112 -0.32294733
 reading force constants from file BaFe2As2_20K.dyn10
 nqs= 1
 q= 0. -0.99280447 0.
 reading force constants from file BaFe2As2_20K.dyn11
 nqs= 2
 q= 0.2500 -0.24820112 0.10764911
 q= -0.2500 0.24820112 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn12
 nqs= 2
 q= 0. 0. 0.21529822
 q= 0. 0. -0.21529822
 reading force constants from file BaFe2As2_20K.dyn13
 nqs= 2
 q= 0.7500 -0.74460336 -0.10764911
 q= -0.7500 0.74460336 0.10764911
 reading force constants from file BaFe2As2_20K.dyn14
 nqs= 2
 q= 0.5000 -0.49640224 0.
 q= -0.5000 0.49640224 0.
 reading force constants from file BaFe2As2_20K.dyn15
 nqs= 2
 q= 0.5000 0. 0.
 q= -0.5000 0. 0.
 reading force constants from file BaFe2As2_20K.dyn16
 nqs= 2
 q= 0.2500 0.24820112 0.10764911
 q= -0.2500 -0.24820112 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn17
 nqs= 2
 q= 1. -0.49640224 -0.21529822
 q= -1. 0.49640224 0.21529822
 reading force constants from file BaFe2As2_20K.dyn18
 nqs= 2
 q= 0.7500 -0.24820112 -0.10764911
 q= -0.7500 0.24820112 0.10764911
 reading force constants from file BaFe2As2_20K.dyn19
 nqs= 2
 q= -0.2500 -0.74460336 0.32294733
 q= 0.2500 0.74460336 -0.32294733
 reading force constants from file BaFe2As2_20K.dyn20
 nqs= 2
 q= -0.5000 -0.49640224 0.43059643
 q= 0.5000 0.49640224 -0.43059643
 reading force constants from file BaFe2As2_20K.dyn21
 nqs= 2
 q= 0.2500 -1.24100559 0.10764911
 q= -0.2500 1.24100559 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn22
 nqs= 2
 q= 0. -0.99280447 0.21529822
 q= 0. 0.99280447 -0.21529822
 reading force constants from file BaFe2As2_20K.dyn23
 nqs= 2
 q= 0. -0.49640224 0.21529822
 q= 0. 0.49640224 -0.21529822
 reading force constants from file BaFe2As2_20K.dyn24
 nqs= 2
 q= -0.2500 -0.24820112 0.32294733
 q= 0.2500 0.24820112 -0.32294733
 reading force constants from file BaFe2As2_20K.dyn25
 nqs= 2
 q= 0.5000 -0.99280447 0.
 q= -0.5000 0.99280447 0.
 reading force constants from file BaFe2As2_20K.dyn26
 nqs= 2
 q= 0.2500 -0.74460336 0.10764911
 q= -0.2500 0.74460336 -0.10764911
 reading force constants from file BaFe2As2_20K.dyn27
 nqs= 1
 q= -0.5000 0.49640224 -0.21529822
 reading force constants from file BaFe2As2_20K.dyn28
 nqs= 2
 q= -0.7500 0.74460336 -0.10764911
 q= 0.7500 -0.74460336 0.10764911
 reading force constants from file BaFe2As2_20K.dyn29
 nqs= 1
 q= 0. 0. -0.43059643
 reading force constants from file BaFe2As2_20K.dyn30
 nqs= 2
 q= -0.2500 0.74460336 -0.32294733
 q= 0.2500 -0.74460336 0.32294733
 reading force constants from file BaFe2As2_20K.dyn31
 nqs= 2
 q= -0.5000 0.99280447 -0.21529822
 q= 0.5000 -0.99280447 0.21529822
 reading force constants from file BaFe2As2_20K.dyn32
 nqs= 2
 q= 0.2500 0.24820112 -0.53824554
 q= -0.2500 -0.24820112 0.5

Re: [Pw_forum] error: tcp_peer_recv_connect_ack

[Ludwig , Stephan]

Whoever you are,

you have a problem quite different from mine. Maybe you can open your own 
discussion with a more suitable name for your subject.

When you answer with your question on my question it might happen that no one 
will care about my question because they might think that it is already 
answered.

So please send your question directly to pw-forum.



Thanks and regards

Stephan

-Original message-
From: Mahya Zare 
Sent: Friday 7th August 2015 12:10
To: PWSCF Forum 
Subject: Re: [Pw_forum] error: tcp_peer_recv_connect_ack



Dear Users 
Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters 
a=5.411A, C=15.0A, space group fm3m (225) 
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not 
looks ok. Please help me for makes pwscf

Whether the position of atoms in the bulk of nano-sheet position of atoms in 
space is different or just by changing the working point in the Brillouin space 
to aim Rsyd.fayly I send you a sample of cerium oxide file is relaxing the 
nano-sheets is it limited to questions can get a full mesh? by choosing one of 
vector network as much as 15 angstroms

On Fri, Aug 7, 2015 at 1:34 PM, Ludwig, Stephan 
mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:
 

Hello,

I'm using Quantum-Espresso on a cluster. With normconserving pseudopotentials. 
I don't have any problems.

With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240 (I 
did it just for test purpuses).

When I enlarge these parameters to more sensible values (ecutwfc=80, 
ecutrho=800) I receive the error message



[uc1n516:53049] [[53309,1],0] tcp_peer_recv_connect_ack: received different 
version from [[0,62],469762048]: auth/none instead of 1.8.7
I have no idea what that means. Can anybody please help me?



The calculation is interrupted whithin the first scf-step.

Here is my input:



&CONTROL
 title = 'etot_vs_ecutwfc' ,
 calculation = 'scf' ,
 wf_collect = .FALSE.,
 restart_mode = 'from_scratch',
 max_seconds = 3.D+5,
 outdir = './' ,
 wfcdir = './' ,
 pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
 prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
 /
 &SYSTEM
 ibrav = -12,
 A = 32.783 ,
 B = 7.995 ,
 C = 11.170 ,
 cosAB = 0 ,
 cosAC = -0.132602381688 ,
 cosBC = 0 ,
 nat = 236,
 ntyp = 5,
 ecutwfc = 80,
 ecutrho = 800,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.0D-8
 /
ATOMIC_SPECIES
 H 1.00790 H.pz-rrkjus_psl.0.1.UPF 
 C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF 
 F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF 
 S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF 
 As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF 
ATOMIC_POSITIONS angstroms 
 S 5.52835 0.29521 2.16999
 S 21.91985 4.29246 2.16999
 S 4.78777 7.69929 7.70567
 S 21.17927 3.70204 7.70567
 S 8.91117 6.37745 3.91040
 S 25.30267 2.38020 3.91040
 S 8.17058 1.61705 9.44608
 S 24.56208 5.61430 9.44608
 S 8.53628 0.30838 1.68728
 S 24.92778 4.30563 1.68728
 S 7.79569 7.68612 7.22296
 S 24.18719 3.68887 7.22296
 S 5.91488 6.35256 4.41083
 S 22.30638 2.35531 4.41083
 S 5.17429 1.64194 9.94651
 S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
 S 22.77175 0.24544 7.42335
 S 6.38025 4.24269 7.42335
 S 23.51233 7.74906 1.88767
 S 7.12083 3.75181 1.88767
 S 22.41272 6.31548 5.17143
 S 6.02122 2.31823 5.17143
 S 21.67213 1.67902 10.70711
 S 5.28063 5.67627 10.70711
 S 19.75130 0.27959 7.86510
 S 3.35980 4.27684 7.86510
 S 20.49188 7.71491 2.32941
 S 4.10038 3.71766 2.32941
 S 19.39879 6.33792 5.62425
 S 3.00729 2.34067 5.62425
 S 20.13937 1.65658 0.08857
 S 3.74787 5.65383 0.08857
 S 25.96310 0.08881 6.99046
 S 9.57160 4.08606 6.99046
 S 26.70368 7.90569 1.45478
 S 10.31218 3.90844 1.45478
 S 25.56056 6.28376 4.68983
 S 9.16906 2.28651 4.68983
 S 24.81997 1.71074 10.22551
 S 8.42848 5.70799 10.22551
 S 12.08748 6.57702 3.54505
 S 28.47898 2.57977 3.54505
 S 11.34689 1.41748 9.08073
 S 27.73839 5.41473 9.08073
 S 11.74373 0.68898 1.53781
 S 28.13523 4.68623 1.53781
 S 11.00315 7.30552 7.07349
 S 27.39465 3.30827 7.07349
 C 2.50124 7.97352 2.72134
 C 18.89274 3.97627 2.72134
 C 1.76066 0.02098 8.25702
 C 18.15215 4.01823 8.25702
 H 2.98979 0.63970 2.22534
 H 19.38129 4.63695 2.22534
 H 2.24920 7.35480 7.76102
 H 18.64071 3.35755 7.76102
 H 1.85588 0.41427 3.28266
 H 18.24738 4.41152 3.28266
 H 1.11530 7.58023 8.81834
 H 17.50680 3.58298 8.81834
 H 2.05231 7.38359 2.11352
 H 18.44381 3.38634 2.11352
 H 1.31173 0.61091 7.64920
 H 17.70323 4.60816 7.64920
 F 32.09159 6.20228 3.55280
 F 15.70009 2.20503 3.55280
 F 31.35101 1.79222 9.08848
 F 14.95951 5.78947 9.08848
 F 31.99917 0.61481 3.45094
 F 15.60767 4.61206 3.45094
 F 31.25859 7.37969 8.98662
 F 14.86709 3.38244 8.98662
 F 30.39326 0.65482 5.22458
 F 14.00176 4.65

[Pw_forum] error: tcp_peer_recv_connect_ack

[Ludwig , Stephan]

Hello,

I'm using Quantum-Espresso on a cluster. With normconserving pseudopotentials. 
I don't have any problems.

With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240 (I 
did it just for test purpuses).

When I enlarge these parameters to more sensible values (ecutwfc=80, 
ecutrho=800) I receive the error message



[uc1n516:53049] [[53309,1],0] tcp_peer_recv_connect_ack: received different 
version from [[0,62],469762048]: auth/none instead of 1.8.7
I have no idea what that means. Can anybody please help me?



The calculation is interrupted whithin the first scf-step.

Here is my input:



&CONTROL
 title = 'etot_vs_ecutwfc' ,
 calculation = 'scf' ,
 wf_collect = .FALSE.,
 restart_mode = 'from_scratch',
 max_seconds = 3.D+5,
 outdir = './' ,
 wfcdir = './' ,
 pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
 prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
 /
 &SYSTEM
 ibrav = -12,
 A = 32.783 ,
 B = 7.995 ,
 C = 11.170 ,
 cosAB = 0 ,
 cosAC = -0.132602381688 ,
 cosBC = 0 ,
 nat = 236,
 ntyp = 5,
 ecutwfc = 80,
 ecutrho = 800,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.0D-8
 /
ATOMIC_SPECIES
 H 1.00790 H.pz-rrkjus_psl.0.1.UPF 
 C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF 
 F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF 
 S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF 
 As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF 
ATOMIC_POSITIONS angstroms 
 S 5.52835 0.29521 2.16999
 S 21.91985 4.29246 2.16999
 S 4.78777 7.69929 7.70567
 S 21.17927 3.70204 7.70567
 S 8.91117 6.37745 3.91040
 S 25.30267 2.38020 3.91040
 S 8.17058 1.61705 9.44608
 S 24.56208 5.61430 9.44608
 S 8.53628 0.30838 1.68728
 S 24.92778 4.30563 1.68728
 S 7.79569 7.68612 7.22296
 S 24.18719 3.68887 7.22296
 S 5.91488 6.35256 4.41083
 S 22.30638 2.35531 4.41083
 S 5.17429 1.64194 9.94651
 S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
 S 22.77175 0.24544 7.42335
 S 6.38025 4.24269 7.42335
 S 23.51233 7.74906 1.88767
 S 7.12083 3.75181 1.88767
 S 22.41272 6.31548 5.17143
 S 6.02122 2.31823 5.17143
 S 21.67213 1.67902 10.70711
 S 5.28063 5.67627 10.70711
 S 19.75130 0.27959 7.86510
 S 3.35980 4.27684 7.86510
 S 20.49188 7.71491 2.32941
 S 4.10038 3.71766 2.32941
 S 19.39879 6.33792 5.62425
 S 3.00729 2.34067 5.62425
 S 20.13937 1.65658 0.08857
 S 3.74787 5.65383 0.08857
 S 25.96310 0.08881 6.99046
 S 9.57160 4.08606 6.99046
 S 26.70368 7.90569 1.45478
 S 10.31218 3.90844 1.45478
 S 25.56056 6.28376 4.68983
 S 9.16906 2.28651 4.68983
 S 24.81997 1.71074 10.22551
 S 8.42848 5.70799 10.22551
 S 12.08748 6.57702 3.54505
 S 28.47898 2.57977 3.54505
 S 11.34689 1.41748 9.08073
 S 27.73839 5.41473 9.08073
 S 11.74373 0.68898 1.53781
 S 28.13523 4.68623 1.53781
 S 11.00315 7.30552 7.07349
 S 27.39465 3.30827 7.07349
 C 2.50124 7.97352 2.72134
 C 18.89274 3.97627 2.72134
 C 1.76066 0.02098 8.25702
 C 18.15215 4.01823 8.25702
 H 2.98979 0.63970 2.22534
 H 19.38129 4.63695 2.22534
 H 2.24920 7.35480 7.76102
 H 18.64071 3.35755 7.76102
 H 1.85588 0.41427 3.28266
 H 18.24738 4.41152 3.28266
 H 1.11530 7.58023 8.81834
 H 17.50680 3.58298 8.81834
 H 2.05231 7.38359 2.11352
 H 18.44381 3.38634 2.11352
 H 1.31173 0.61091 7.64920
 H 17.70323 4.60816 7.64920
 F 32.09159 6.20228 3.55280
 F 15.70009 2.20503 3.55280
 F 31.35101 1.79222 9.08848
 F 14.95951 5.78947 9.08848
 F 31.99917 0.61481 3.45094
 F 15.60767 4.61206 3.45094
 F 31.25859 7.37969 8.98662
 F 14.86709 3.38244 8.98662
 F 30.39326 0.65482 5.22458
 F 14.00176 4.65207 5.22458
 F 29.65268 7.33968 10.76026
 F 13.26118 3.34243 10.76026
 F 30.47339 6.23106 5.35854
 F 14.08189 2.23381 5.35854
 F 29.73280 1.76344 10.89422
 F 13.34130 5.76069 10.89422
 F 29.96030 7.30601 3.28598
 F 13.56880 3.30876 3.28598
 F 29.21972 0.68849 8.82166
 F 12.82821 4.68574 8.82166
 F -0.26088 7.52461 5.52461
 F 16.13062 3.52736 5.52461
 F -1.00147 0.46989 11.06029
 F 15.39003 4.46714 11.06029
 C 4.77264 7.25965 3.40666
 C 21.16414 3.26240 3.40666
 C 4.03205 0.73485 8.94234
 C 20.42355 4.73210 8.94234
 C 7.12868 7.79932 2.56191
 C 23.52018 3.80207 2.56191
 C 6.38809 0.19518 8.09759
 C 22.77959 4.19243 8.09759
 C 24.86295 7.22306 5.97079
 C 8.47145 3.22581 5.97079
 C 25.60353 0.77144 0.43510
 C 9.21203 4.76869 0.43510
 C 18.61690 7.45190 6.77235
 C 2.22540 3.45465 6.77235
 C 19.35749 0.54260 1.23667
 C 2.96599 4.53985 1.23667
 C 11.00638 7.55584 2.60731
 C 27.39788 3.55859 2.60731
 C 10.26580 0.43866 8.14299
 C 26.65730 4.43591 8.14299
 C 9.65436 7.44215 2.72245
 C 26.04587 3.44490 2.72245
 C 8.91378 0.55235 8.25813
 C 25.30528 4.54960 8.25813
 C 16.66566 0.56358 7.82192
 C 0.27416 4.56083 7.82192
 C 17.40624 7.43092 2.28624
 C 1.01474 3.43367 2.28624
 H 17.33387 0.90270 8.42088
 H 0.94237 4.89995 8.42088
 H 18.07446 7.09180 2.88520
 H 1.68295 3.09455 2.88520
 H 15.99844 0.08734 8.32234
 H -0.39307 4.08459 8.32234
 H 16.73902 7.90716 2.78666
 H 0.34752 3.90991 2.78666
 

Re: [Pw_forum] no scf started for huge system

[Ludwig , Stephan]

Short and precise. Thank you 



-Original message-
From: Stefano de Gironcoli 
Sent: Saturday 11th July 2015 5:08
To: PWSCF Forum 
Subject: Re: [Pw_forum] no scf started for huge system

No. 

stefano 
(sent from my phone)

On 10 Jul 2015, at 16:42, Ludwig, Stephan 
mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:

 

Hi Stefano,

thank you for your reply. This means a grest improvement to my understanding.

To improve it further:

Consider a given cell with a given structure. Consider further I found a 
suitable planewave-cutoff. Now I disturb the structure by rearanging the atoms 
(no new atom) which leads to a loss in symetry (I produce chaos in my cell 
without enlarging the cell itself).

For this less symetric structure do I need a larger cutoff (of course just for 
scf calculations)?



Thanks and Regards

Stephan Ludwig

-Original message-
From: Stefano de Gironcoli mailto:degir...@sissa.it> >
Sent: Friday 10th July 2015 16:28
To: PWSCF Forum mailto:pw_forum@pwscf.org> >
Subject: Re: [Pw_forum] no scf started for huge system

For a given cutoff as you increase the cell the number of basis functions 
increases automatically. The cutoff is mostly a property of the type of atoms 
(and type of pseudo) involved an can be reasonably estimated in simple cells... 
Take a simple molecule containing the same atoms and similar type of bonds. 
What is the energy criterion that you are using ? Might be too tight.
Check convergence of forces and stress as well keeping in mind that 1d-4 is a 
very small force and 0.5 kbar is a small pressure ( for normally stiff 
materials) for organic crystals you may need to reduce this.  Estimate how much 
this would change in terms of lattice parameter and adapt to it.

stefano 
(sent from my phone)

On 10 Jul 2015, at 16:07, Ludwig, Stephan 
mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:

 

Hello,

thank you for your reply and your help. 

Maybe I understood some basical concepts wrong:

The planewave cutoff defines the size of the planewave basis-set I use to 
approximate the real electron density (or to solve the KS-equations). The more 
complicated a system is the more basis functions I need in order to

get a suitable result. My unit cell shows little symetrie and contains an 
organic molecule with 236 atoms. Therefore I expected that I need for this 
material much more planewaves than for simple anorganic salts or elements.

Is this not right?



I check convergency with respect to the total energy.

Right or wrong?



I also tried to work with normconserving pseudos, but since I received no 
convergence with respect to the planewave-cutoff I changed to the ultrasofts 
(they need less planewaves).

Right or wrong?



I have no group! I'm a master student and I'm doing my thesis at an institute 
for experimental physics. No one here has an idea what I do.

My former supervisor left the institute two month after I started. 



Thanks and regards



Stephan





 



-Original message-
From: Axel Kohlmeyer mailto:akohl...@gmail.com> >
Sent: Thursday 9th July 2015 16:24
To: PWSCF Forum mailto:pw_forum@pwscf.org> >
Subject: Re: [Pw_forum] no scf started for huge system


On Thu, Jul 9, 2015 at 9:28 AM, Ludwig, Stephan
mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:
> Hello,
>
> I would like to check convergency but my scf calculations do not start...
>
> I need a huge cutoff because my cell contains 236 atoms and is pretty huge.

this is nonsense, the planewave cutoff is unrelated to the size of the system.

> On my own Pc (with just 4 procs) I found out that with cutoffs lower than
> 200 I'm far, far away from convergence.

then you may be doing something wrong. also, convergence with respect to what?
at such large planewave cutoffs you're likely better off with
normconserving pseudopotentials.

this all sounds a bit like you need to spend some time at a group that
is well experienced in doing QE calculations and get some proper
oversight and hands on training.

axel.

>
> Thanks and Regards
>
> Stephan
>
> -Original message-
> From: Gabriel Greene  <mailto:gabriel.gre...@tyndall.ie> >
> Sent: Thursday 9th July 2015 12:53
> To: PWSCF Forum mailto:pw_forum@pwscf.org> >
> Subject: Re: [Pw_forum] no scf started for huge system
>
>
> Why do you need such a big wavefunction cutoff?
>
> ecutwfc=200 is pretty big (400 is extreme)...have you checked convergence?
>
> 
> From: pw_forum-boun...@pwscf.org <mailto:pw_forum-boun...@pwscf.org>  
> [pw_forum-boun...@pwscf.org <mailto:pw_forum-boun...@pwscf.org> ] on behalf of
> Ludwig, Stephan [stephan.lud...@pi1.physik.uni-stuttgart.de 
> <mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> ]
> Sent: Thursday, July 09, 2015 11:48 AM
> To: PWSCF Forum

Re: [Pw_forum] no scf started for huge system

[Ludwig , Stephan]

Hi Stefano,

thank you for your reply. This means a grest improvement to my understanding.

To improve it further:

Consider a given cell with a given structure. Consider further I found a 
suitable planewave-cutoff. Now I disturb the structure by rearanging the atoms 
(no new atom) which leads to a loss in symetry (I produce chaos in my cell 
without enlarging the cell itself).

For this less symetric structure do I need a larger cutoff (of course just for 
scf calculations)?



Thanks and Regards

Stephan Ludwig

-Original message-
From: Stefano de Gironcoli 
Sent: Friday 10th July 2015 16:28
To: PWSCF Forum 
Subject: Re: [Pw_forum] no scf started for huge system

For a given cutoff as you increase the cell the number of basis functions 
increases automatically. The cutoff is mostly a property of the type of atoms 
(and type of pseudo) involved an can be reasonably estimated in simple cells... 
Take a simple molecule containing the same atoms and similar type of bonds. 
What is the energy criterion that you are using ? Might be too tight.
Check convergence of forces and stress as well keeping in mind that 1d-4 is a 
very small force and 0.5 kbar is a small pressure ( for normally stiff 
materials) for organic crystals you may need to reduce this.  Estimate how much 
this would change in terms of lattice parameter and adapt to it.

stefano 
(sent from my phone)

On 10 Jul 2015, at 16:07, Ludwig, Stephan 
mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:

 

Hello,

thank you for your reply and your help. 

Maybe I understood some basical concepts wrong:

The planewave cutoff defines the size of the planewave basis-set I use to 
approximate the real electron density (or to solve the KS-equations). The more 
complicated a system is the more basis functions I need in order to

get a suitable result. My unit cell shows little symetrie and contains an 
organic molecule with 236 atoms. Therefore I expected that I need for this 
material much more planewaves than for simple anorganic salts or elements.

Is this not right?



I check convergency with respect to the total energy.

Right or wrong?



I also tried to work with normconserving pseudos, but since I received no 
convergence with respect to the planewave-cutoff I changed to the ultrasofts 
(they need less planewaves).

Right or wrong?



I have no group! I'm a master student and I'm doing my thesis at an institute 
for experimental physics. No one here has an idea what I do.

My former supervisor left the institute two month after I started. 



Thanks and regards



Stephan





 



-Original message-
From: Axel Kohlmeyer mailto:akohl...@gmail.com> >
Sent: Thursday 9th July 2015 16:24
To: PWSCF Forum mailto:pw_forum@pwscf.org> >
Subject: Re: [Pw_forum] no scf started for huge system


On Thu, Jul 9, 2015 at 9:28 AM, Ludwig, Stephan
mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:
> Hello,
>
> I would like to check convergency but my scf calculations do not start...
>
> I need a huge cutoff because my cell contains 236 atoms and is pretty huge.

this is nonsense, the planewave cutoff is unrelated to the size of the system.

> On my own Pc (with just 4 procs) I found out that with cutoffs lower than
> 200 I'm far, far away from convergence.

then you may be doing something wrong. also, convergence with respect to what?
at such large planewave cutoffs you're likely better off with
normconserving pseudopotentials.

this all sounds a bit like you need to spend some time at a group that
is well experienced in doing QE calculations and get some proper
oversight and hands on training.

axel.

>
> Thanks and Regards
>
> Stephan
>
> -Original message-
> From: Gabriel Greene  <mailto:gabriel.gre...@tyndall.ie> >
> Sent: Thursday 9th July 2015 12:53
> To: PWSCF Forum mailto:pw_forum@pwscf.org> >
> Subject: Re: [Pw_forum] no scf started for huge system
>
>
> Why do you need such a big wavefunction cutoff?
>
> ecutwfc=200 is pretty big (400 is extreme)...have you checked convergence?
>
> 
> From: pw_forum-boun...@pwscf.org <mailto:pw_forum-boun...@pwscf.org>  
> [pw_forum-boun...@pwscf.org <mailto:pw_forum-boun...@pwscf.org> ] on behalf of
> Ludwig, Stephan [stephan.lud...@pi1.physik.uni-stuttgart.de 
> <mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> ]
> Sent: Thursday, July 09, 2015 11:48 AM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] no scf started for huge system
>
> Hello,
>
> I tried found out that when I increase ecutwfc to 400 I receive an error
> message:
>
>
> Initial potential from superposition of free atoms
>
> starting charge 875.99411, renormalised to 876.0
>
> %%%

Re: [Pw_forum] no scf started for huge system

[Ludwig , Stephan]

Hello,

thank you for your reply and your help. 

Maybe I understood some basical concepts wrong:

The planewave cutoff defines the size of the planewave basis-set I use to 
approximate the real electron density (or to solve the KS-equations). The more 
complicated a system is the more basis functions I need in order to

get a suitable result. My unit cell shows little symetrie and contains an 
organic molecule with 236 atoms. Therefore I expected that I need for this 
material much more planewaves than for simple anorganic salts or elements.

Is this not right?



I check convergency with respect to the total energy.

Right or wrong?



I also tried to work with normconserving pseudos, but since I received no 
convergence with respect to the planewave-cutoff I changed to the ultrasofts 
(they need less planewaves).

Right or wrong?



I have no group! I'm a master student and I'm doing my thesis at an institute 
for experimental physics. No one here has an idea what I do.

My former supervisor left the institute two month after I started. 



Thanks and regards



Stephan





 



-Original message-
From: Axel Kohlmeyer 
Sent: Thursday 9th July 2015 16:24
To: PWSCF Forum 
Subject: Re: [Pw_forum] no scf started for huge system


On Thu, Jul 9, 2015 at 9:28 AM, Ludwig, Stephan
 wrote:
> Hello,
>
> I would like to check convergency but my scf calculations do not start...
>
> I need a huge cutoff because my cell contains 236 atoms and is pretty huge.

this is nonsense, the planewave cutoff is unrelated to the size of the system.

> On my own Pc (with just 4 procs) I found out that with cutoffs lower than
> 200 I'm far, far away from convergence.

then you may be doing something wrong. also, convergence with respect to what?
at such large planewave cutoffs you're likely better off with
normconserving pseudopotentials.

this all sounds a bit like you need to spend some time at a group that
is well experienced in doing QE calculations and get some proper
oversight and hands on training.

axel.

>
> Thanks and Regards
>
> Stephan
>
> -Original message-
> From: Gabriel Greene 
> Sent: Thursday 9th July 2015 12:53
> To: PWSCF Forum 
> Subject: Re: [Pw_forum] no scf started for huge system
>
>
> Why do you need such a big wavefunction cutoff?
>
> ecutwfc=200 is pretty big (400 is extreme)...have you checked convergence?
>
> ____
> From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
> Ludwig, Stephan [stephan.lud...@pi1.physik.uni-stuttgart.de]
> Sent: Thursday, July 09, 2015 11:48 AM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] no scf started for huge system
>
> Hello,
>
> I tried found out that when I increase ecutwfc to 400 I receive an error
> message:
>
>
> Initial potential from superposition of free atoms
>
> starting charge 875.99411, renormalised to 876.0
>
> %%
> Error in routine diropn (3):
> wrong record length
> %%
>
> stopping ...
> --
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------
>
> 
>
> Does anybody know what this means?
>
>
> Thanks and Regards
>
>
> Stephan
>
>
> -Original message-
> From: Ludwig, Stephan 
> Sent: Thursday 9th July 2015 12:42
> To: Forum, PWSCF (pw_forum@pwscf.org) 
> Subject: [Pw_forum] no scf started for huge system
>
> Hello
>
> I try to do scf calculation for an organic salt with 236 atoms in a unit
> cell.
>
> I'm working on a cluster using 45 procs for the calculation.
>
> Within the allowed time span (2 days) these procs do not even start the scf
> cycles.
>
> The last part of the output data is:
>
>
> Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)
> NL pseudopotentials 20098.38 Mb ( 935488, 1408)
> Each V/rho on FFT grid 243.00 Mb (15925248)
> Each G-vector array 57.08 Mb ( 7481721)
> G-vector shells 14.43 Mb ( 1891088)
> Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)
> Each subspace H/S matrix 67.55 Mb ( 2104, 2104)
> Each  matrix 11.30 Mb ( 1408, 526)
> Arrays for rho mixing 1944.00 Mb (15925248, 8)
>
> Check: negative/imaginary core charge= -0.01 0.00
>
> In

Re: [Pw_forum] no scf started for huge system

[Ludwig , Stephan]

Hello,

I would like to check convergency but my scf calculations do not start...

I need a huge cutoff because my cell contains 236 atoms and is pretty huge.

On my own Pc (with just 4 procs) I found out that with cutoffs lower than 200 
I'm far, far away from convergence.

Thanks and Regards

Stephan

-Original message-
From: Gabriel Greene 
Sent: Thursday 9th July 2015 12:53
To: PWSCF Forum 
Subject: Re: [Pw_forum] no scf started for huge system


Why do you need such a big wavefunction cutoff?  

ecutwfc=200 is pretty big (400 is extreme)...have you checked convergence? 


From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of 
Ludwig, Stephan [stephan.lud...@pi1.physik.uni-stuttgart.de]
Sent: Thursday, July 09, 2015 11:48 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] no scf started for huge system

Hello,

I tried found out that when I increase ecutwfc to 400 I receive an error 
message:



Initial potential from superposition of free atoms

starting charge 875.99411, renormalised to 876.0

%%
Error in routine diropn (3):
wrong record length
%%

stopping ...
--
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.




Does anybody know what this means?



Thanks and Regards



Stephan



-Original message-
From: Ludwig, Stephan 
Sent: Thursday 9th July 2015 12:42
To: Forum, PWSCF (pw_forum@pwscf.org) 
Subject: [Pw_forum] no scf started for huge system

Hello

I try to do scf calculation for an organic salt with 236 atoms in a unit cell.

I'm working on a cluster using 45 procs for the calculation.

Within the allowed time span (2 days) these procs do not even start the scf 
cycles.

The last part of the output data is:



Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)
NL pseudopotentials 20098.38 Mb ( 935488, 1408)
Each V/rho on FFT grid 243.00 Mb (15925248)
Each G-vector array 57.08 Mb ( 7481721)
G-vector shells 14.43 Mb ( 1891088)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)
Each subspace H/S matrix 67.55 Mb ( 2104, 2104)
Each  matrix 11.30 Mb ( 1408, 526)
Arrays for rho mixing 1944.00 Mb (15925248, 8)

Check: negative/imaginary core charge= -0.01 0.00

Initial potential from superposition of free atoms



starting charge 875.99411, renormalised to 876.0
Starting wfc are 704 randomized atomic wfcs



Then the job cancels due to time limit.

I want to be sure that this happens just because of the fact that the system is 
too huge and not because I made some bad mistake.

My input file looks like this:



&CONTROL
title = 'etot_vs_ecutwfc' ,
calculation = 'scf' ,
wf_collect = .FALSE.,
outdir = './' ,
wfcdir = './' ,
pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
/
&SYSTEM
ibrav = -12,
A = 32.783 ,
B = 7.995 ,
C = 11.170 ,
cosAB = 0 ,
cosAC = -0.132602381688 ,
cosBC = 0 ,
nat = 236,
ntyp = 5,
ecutwfc = 200,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'gaussian' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
conv_thr = 1.0D-8
/
ATOMIC_SPECIES
H 1.00790 H.pz-rrkjus_psl.0.1.UPF 
C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF 
F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF 
S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF 
As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF 
ATOMIC_POSITIONS angstroms 
S 5.52835 0.29521 2.16999
S 21.91985 4.29246 2.16999
S 4.78777 7.69929 7.70567
S 21.17927 3.70204 7.70567
S 8.91117 6.37745 3.91040
S 25.30267 2.38020 3.91040
S 8.17058 1.61705 9.44608
S 24.56208 5.61430 9.44608
S 8.53628 0.30838 1.68728
S 24.92778 4.30563 1.68728
S 7.79569 7.68612 7.22296
S 24.18719 3.68887 7.22296
S 5.91488 6.35256 4.41083
S 22.30638 2.35531 4.41083
S 5.17429 1.64194 9.94651
S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
S 22.77175 0.24544 7.42335
S 6.38025 4.24269 7.42335
S 23.51233 7.74906 1.88767
S 7.12083 3.75181 1.88767
S 22.41272 6.31548 5.17143
S 6.02122 2.31823 5.17143
S 21.67213 1.67902 10.70711
S 5.28063 5.67627 10.70711
S 19.75130 0.27959 7.86510
S 3.35980 4.27684 7.86510
S 20.49188 7.71491 2.32941
S 4.10038 3.71766 2.32941
S 19.39879 6.33792 5.62425
S 3.00729 2.34067 5.62425
S 20.13937 1.65658 0.08857
S 3.74787 5.65383 0.08857
S 25.96310 0.08881 6.99046
S 9.57160 4.08606 6.99046
S 26.70368 7.

Re: [Pw_forum] no scf started for huge system

[Ludwig , Stephan]

Hello,

Of course you are right, but this is not the reason why the my calculation does 
not start..



Thanks and Regards



Stephan

-Original message-
From: Gabriel Greene 
Sent: Thursday 9th July 2015 12:58
To: PWSCF Forum 
Subject: Re: [Pw_forum] no scf started for huge system


Also, since you are using ultrasoft pseudopotentials you will need to set the 
charge density cutoff, and shouldnt rely on the default value.

ecutrho should be 8-12 X ecutwfc, see the input file description 
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp119152 
<http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp119152>
 


Gabriel Greene
Tyndall National Institute
University College Cork
Ireland


From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of 
Ludwig, Stephan [stephan.lud...@pi1.physik.uni-stuttgart.de]
Sent: Thursday, July 09, 2015 11:48 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] no scf started for huge system

Hello,

I tried found out that when I increase ecutwfc to 400 I receive an error 
message:



Initial potential from superposition of free atoms

starting charge 875.99411, renormalised to 876.0

%%
Error in routine diropn (3):
wrong record length
%%

stopping ...
--
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.




Does anybody know what this means?



Thanks and Regards



Stephan



-Original message-
From: Ludwig, Stephan 
Sent: Thursday 9th July 2015 12:42
To: Forum, PWSCF (pw_forum@pwscf.org) 
Subject: [Pw_forum] no scf started for huge system

Hello

I try to do scf calculation for an organic salt with 236 atoms in a unit cell.

I'm working on a cluster using 45 procs for the calculation.

Within the allowed time span (2 days) these procs do not even start the scf 
cycles.

The last part of the output data is:



Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)
NL pseudopotentials 20098.38 Mb ( 935488, 1408)
Each V/rho on FFT grid 243.00 Mb (15925248)
Each G-vector array 57.08 Mb ( 7481721)
G-vector shells 14.43 Mb ( 1891088)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)
Each subspace H/S matrix 67.55 Mb ( 2104, 2104)
Each  matrix 11.30 Mb ( 1408, 526)
Arrays for rho mixing 1944.00 Mb (15925248, 8)

Check: negative/imaginary core charge= -0.01 0.00

Initial potential from superposition of free atoms



starting charge 875.99411, renormalised to 876.0
Starting wfc are 704 randomized atomic wfcs



Then the job cancels due to time limit.

I want to be sure that this happens just because of the fact that the system is 
too huge and not because I made some bad mistake.

My input file looks like this:



&CONTROL
title = 'etot_vs_ecutwfc' ,
calculation = 'scf' ,
wf_collect = .FALSE.,
outdir = './' ,
wfcdir = './' ,
pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
/
&SYSTEM
ibrav = -12,
A = 32.783 ,
B = 7.995 ,
C = 11.170 ,
cosAB = 0 ,
cosAC = -0.132602381688 ,
cosBC = 0 ,
nat = 236,
ntyp = 5,
ecutwfc = 200,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'gaussian' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
conv_thr = 1.0D-8
/
ATOMIC_SPECIES
H 1.00790 H.pz-rrkjus_psl.0.1.UPF 
C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF 
F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF 
S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF 
As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF 
ATOMIC_POSITIONS angstroms 
S 5.52835 0.29521 2.16999
S 21.91985 4.29246 2.16999
S 4.78777 7.69929 7.70567
S 21.17927 3.70204 7.70567
S 8.91117 6.37745 3.91040
S 25.30267 2.38020 3.91040
S 8.17058 1.61705 9.44608
S 24.56208 5.61430 9.44608
S 8.53628 0.30838 1.68728
S 24.92778 4.30563 1.68728
S 7.79569 7.68612 7.22296
S 24.18719 3.68887 7.22296
S 5.91488 6.35256 4.41083
S 22.30638 2.35531 4.41083
S 5.17429 1.64194 9.94651
S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
S 22.77175 0.24544 7.42335
S 6.38025 4.24269 7.42335
S 23.51233 7.74906 1.88767
S 7.12083 3.75181 1.88767
S 22.41272 6.31548 5.17143
S 6.02122 2.31823 5.17143
S 21.67213 1.67902 10.70711
S 5.28063 5.67627 10.70711
S 19.75130 0.27959 7.86510
S 3.35980 4.27684 7.86510
S 20.49188 7.71491 2.32941
S 4.10038 3.71766 2.32941
S 19.39879 6.33792 5.

Re: [Pw_forum] no scf started for huge system

[Ludwig , Stephan]

Hello,

thank you for your reply. 

Can you please explain what you mean with distributing plane waves across 
processors and maybe how to achieve this.

It would be very nice.



Thanks and regards



Stephan

-Original message-
From: Paolo Giannozzi 
Sent: Thursday 9th July 2015 13:37
To: PWSCF Forum 
Subject: Re: [Pw_forum] no scf started for huge system



On Thu, Jul 9, 2015 at 12:38 PM, Ludwig, Stephan 
mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:
 
Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)

 NL pseudopotentials 20098.38 Mb ( 935488, 1408) 

Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)


You are trying to run a job with 935488 plane waves, 526 bands, 1408 
projectors, PER PROCESS. These are sensible numbers for a 250-atom unit cell, 
but you have to run such a job in parallel, distributing plane waves across 
processors (something that you are clearly NOT doing)

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Re: [Pw_forum] no scf started for huge system

[Ludwig , Stephan]

Hello,

I tried found out that when I increase ecutwfc to 400 I receive an error 
message:



 Initial potential from superposition of free atoms

starting charge 875.99411, renormalised to 876.0

%%
 Error in routine diropn (3):
 wrong record length
 %%

stopping ...
--
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.




Does anybody know what this means?



Thanks and Regards



Stephan



-Original message-
From: Ludwig, Stephan 
Sent: Thursday 9th July 2015 12:42
To: Forum, PWSCF (pw_forum@pwscf.org) 
Subject: [Pw_forum] no scf started for huge system

 

Hello 

I try to do scf calculation for an organic salt with 236 atoms in a unit cell.

I'm working on a cluster using 45 procs for the calculation.

Within the allowed time span (2 days) these procs do not even start the scf 
cycles.

The last part of the output data is:



 Largest allocated arrays est. size (Mb) dimensions
 Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)
 NL pseudopotentials 20098.38 Mb ( 935488, 1408)
 Each V/rho on FFT grid 243.00 Mb (15925248)
 Each G-vector array 57.08 Mb ( 7481721)
 G-vector shells 14.43 Mb ( 1891088)
 Largest temporary arrays est. size (Mb) dimensions
 Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)
 Each subspace H/S matrix 67.55 Mb ( 2104, 2104)
 Each  matrix 11.30 Mb ( 1408, 526)
 Arrays for rho mixing 1944.00 Mb (15925248, 8)

Check: negative/imaginary core charge= -0.01 0.00

Initial potential from superposition of free atoms



starting charge 875.99411, renormalised to 876.0
 Starting wfc are 704 randomized atomic wfcs



Then the job cancels due to time limit.

I want to be sure that this happens just because of the fact that the system is 
too huge and not because I made some bad mistake.

My input file looks like this:



&CONTROL
 title = 'etot_vs_ecutwfc' ,
 calculation = 'scf' ,
 wf_collect = .FALSE.,
 outdir = './' ,
 wfcdir = './' ,
 pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
 prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
 /
 &SYSTEM
 ibrav = -12,
 A = 32.783 ,
 B = 7.995 ,
 C = 11.170 ,
 cosAB = 0 ,
 cosAC = -0.132602381688 ,
 cosBC = 0 ,
 nat = 236,
 ntyp = 5,
 ecutwfc = 200,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.0D-8
 /
ATOMIC_SPECIES
 H 1.00790 H.pz-rrkjus_psl.0.1.UPF 
 C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF 
 F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF 
 S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF 
 As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF 
ATOMIC_POSITIONS angstroms 
 S 5.52835 0.29521 2.16999
 S 21.91985 4.29246 2.16999
 S 4.78777 7.69929 7.70567
 S 21.17927 3.70204 7.70567
 S 8.91117 6.37745 3.91040
 S 25.30267 2.38020 3.91040
 S 8.17058 1.61705 9.44608
 S 24.56208 5.61430 9.44608
 S 8.53628 0.30838 1.68728
 S 24.92778 4.30563 1.68728
 S 7.79569 7.68612 7.22296
 S 24.18719 3.68887 7.22296
 S 5.91488 6.35256 4.41083
 S 22.30638 2.35531 4.41083
 S 5.17429 1.64194 9.94651
 S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
 S 22.77175 0.24544 7.42335
 S 6.38025 4.24269 7.42335
 S 23.51233 7.74906 1.88767
 S 7.12083 3.75181 1.88767
 S 22.41272 6.31548 5.17143
 S 6.02122 2.31823 5.17143
 S 21.67213 1.67902 10.70711
 S 5.28063 5.67627 10.70711
 S 19.75130 0.27959 7.86510
 S 3.35980 4.27684 7.86510
 S 20.49188 7.71491 2.32941
 S 4.10038 3.71766 2.32941
 S 19.39879 6.33792 5.62425
 S 3.00729 2.34067 5.62425
 S 20.13937 1.65658 0.08857
 S 3.74787 5.65383 0.08857
 S 25.96310 0.08881 6.99046
 S 9.57160 4.08606 6.99046
 S 26.70368 7.90569 1.45478
 S 10.31218 3.90844 1.45478
 S 25.56056 6.28376 4.68983
 S 9.16906 2.28651 4.68983
 S 24.81997 1.71074 10.22551
 S 8.42848 5.70799 10.22551
 S 12.08748 6.57702 3.54505
 S 28.47898 2.57977 3.54505
 S 11.34689 1.41748 9.08073
 S 27.73839 5.41473 9.08073
 S 11.74373 0.68898 1.53781
 S 28.13523 4.68623 1.53781
 S 11.00315 7.30552 7.07349
 S 27.39465 3.30827 7.07349
 C 2.50124 7.97352 2.72134
 C 18.89274 3.97627 2.72134
 C 1.76066 0.02098 8.25702
 C 18.15215 4.01823 8.25702
 H 2.98979 0.63970 2.22534
 H 19.38129 4.63695 2.22534
 H 2.24920 7.35480 7.76102
 H 18.64071 3.35755 7.76102
 H 1.85588 0.41427 3.28266
 H 18.24738 4.41152 3.28266
 H 1.11530 7.58023 8.81834
 H 17.50680 3.58298 8.81834
 H 2.05231 7.38359 2.11352
 H 18.44381 3.38634 2.11352
 H 1.31173 0.61091 7.64920
 H 1

[Pw_forum] no scf started for huge system

[Ludwig , Stephan]

Hello 

I try to do scf calculation for an organic salt with 236 atoms in a unit cell.

I'm working on a cluster using 45 procs for the calculation.

Within the allowed time span (2 days) these procs do not even start the scf 
cycles.

The last part of the output data is:



 Largest allocated arrays est. size (Mb) dimensions
 Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)
 NL pseudopotentials 20098.38 Mb ( 935488, 1408)
 Each V/rho on FFT grid 243.00 Mb (15925248)
 Each G-vector array 57.08 Mb ( 7481721)
 G-vector shells 14.43 Mb ( 1891088)
 Largest temporary arrays est. size (Mb) dimensions
 Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)
 Each subspace H/S matrix 67.55 Mb ( 2104, 2104)
 Each  matrix 11.30 Mb ( 1408, 526)
 Arrays for rho mixing 1944.00 Mb (15925248, 8)

Check: negative/imaginary core charge= -0.01 0.00

Initial potential from superposition of free atoms



starting charge 875.99411, renormalised to 876.0
 Starting wfc are 704 randomized atomic wfcs



Then the job cancels due to time limit.

I want to be sure that this happens just because of the fact that the system is 
too huge and not because I made some bad mistake.

My input file looks like this:



&CONTROL
 title = 'etot_vs_ecutwfc' ,
 calculation = 'scf' ,
 wf_collect = .FALSE.,
 outdir = './' ,
 wfcdir = './' ,
 pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
 prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
 /
 &SYSTEM
 ibrav = -12,
 A = 32.783 ,
 B = 7.995 ,
 C = 11.170 ,
 cosAB = 0 ,
 cosAC = -0.132602381688 ,
 cosBC = 0 ,
 nat = 236,
 ntyp = 5,
 ecutwfc = 200,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.0D-8
 /
ATOMIC_SPECIES
 H 1.00790 H.pz-rrkjus_psl.0.1.UPF 
 C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF 
 F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF 
 S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF 
 As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF 
ATOMIC_POSITIONS angstroms 
 S 5.52835 0.29521 2.16999
 S 21.91985 4.29246 2.16999
 S 4.78777 7.69929 7.70567
 S 21.17927 3.70204 7.70567
 S 8.91117 6.37745 3.91040
 S 25.30267 2.38020 3.91040
 S 8.17058 1.61705 9.44608
 S 24.56208 5.61430 9.44608
 S 8.53628 0.30838 1.68728
 S 24.92778 4.30563 1.68728
 S 7.79569 7.68612 7.22296
 S 24.18719 3.68887 7.22296
 S 5.91488 6.35256 4.41083
 S 22.30638 2.35531 4.41083
 S 5.17429 1.64194 9.94651
 S 21.56579 5.63919 9.94651
As 31.25307 7.42312 4.40640
As 14.86156 3.42587 4.40640
As 30.51248 0.57138 9.94208
As 14.12098 4.56863 9.94208
 S 22.77175 0.24544 7.42335
 S 6.38025 4.24269 7.42335
 S 23.51233 7.74906 1.88767
 S 7.12083 3.75181 1.88767
 S 22.41272 6.31548 5.17143
 S 6.02122 2.31823 5.17143
 S 21.67213 1.67902 10.70711
 S 5.28063 5.67627 10.70711
 S 19.75130 0.27959 7.86510
 S 3.35980 4.27684 7.86510
 S 20.49188 7.71491 2.32941
 S 4.10038 3.71766 2.32941
 S 19.39879 6.33792 5.62425
 S 3.00729 2.34067 5.62425
 S 20.13937 1.65658 0.08857
 S 3.74787 5.65383 0.08857
 S 25.96310 0.08881 6.99046
 S 9.57160 4.08606 6.99046
 S 26.70368 7.90569 1.45478
 S 10.31218 3.90844 1.45478
 S 25.56056 6.28376 4.68983
 S 9.16906 2.28651 4.68983
 S 24.81997 1.71074 10.22551
 S 8.42848 5.70799 10.22551
 S 12.08748 6.57702 3.54505
 S 28.47898 2.57977 3.54505
 S 11.34689 1.41748 9.08073
 S 27.73839 5.41473 9.08073
 S 11.74373 0.68898 1.53781
 S 28.13523 4.68623 1.53781
 S 11.00315 7.30552 7.07349
 S 27.39465 3.30827 7.07349
 C 2.50124 7.97352 2.72134
 C 18.89274 3.97627 2.72134
 C 1.76066 0.02098 8.25702
 C 18.15215 4.01823 8.25702
 H 2.98979 0.63970 2.22534
 H 19.38129 4.63695 2.22534
 H 2.24920 7.35480 7.76102
 H 18.64071 3.35755 7.76102
 H 1.85588 0.41427 3.28266
 H 18.24738 4.41152 3.28266
 H 1.11530 7.58023 8.81834
 H 17.50680 3.58298 8.81834
 H 2.05231 7.38359 2.11352
 H 18.44381 3.38634 2.11352
 H 1.31173 0.61091 7.64920
 H 17.70323 4.60816 7.64920
 F 32.09159 6.20228 3.55280
 F 15.70009 2.20503 3.55280
 F 31.35101 1.79222 9.08848
 F 14.95951 5.78947 9.08848
 F 31.99917 0.61481 3.45094
 F 15.60767 4.61206 3.45094
 F 31.25859 7.37969 8.98662
 F 14.86709 3.38244 8.98662
 F 30.39326 0.65482 5.22458
 F 14.00176 4.65207 5.22458
 F 29.65268 7.33968 10.76026
 F 13.26118 3.34243 10.76026
 F 30.47339 6.23106 5.35854
 F 14.08189 2.23381 5.35854
 F 29.73280 1.76344 10.89422
 F 13.34130 5.76069 10.89422
 F 29.96030 7.30601 3.28598
 F 13.56880 3.30876 3.28598
 F 29.21972 0.68849 8.82166
 F 12.82821 4.68574 8.82166
 F -0.26088 7.52461 5.52461
 F 16.13062 3.52736 5.52461
 F -1.00147 0.46989 11.06029
 F 15.39003 4.46714 11.06029
 C 4.77264 7.25965 3.40666
 C 21.16414 3.26240 3.40666
 C 4.03205 0.73485 8.94234
 C 20.42355 4.73210 8.94234
 C 7.12868 7.79932 2.56191
 C 23.52018 3.80207 2.56191
 C 6.38809 0.19518 8.09759
 C 22.77959 4.19243 8.09759
 C 24.86295 7.22306 5.97079
 C 8.47145 3.22581 5.97079
 C 25.60353 0.77144 0.43510
 C 9.21203 4.76869 0.43510
 C 18.61690 7.45190 6.77235
 C 2.22540 3.45465 6.77235
 C 19.35749 0.54260 1.23667
 C 2.96599 4.53985 1.23667
 C 11.00638 7.55584 2.60731
 C 2

Re: [Pw_forum] phonon q2r problem

[Ludwig , Stephan]

Thank you for your reply. I know that q2r is not parallel. I'm working on a 
cluster with a queuing-system and (MOAB). I defined to run on a single node 
with one proc and 

yet I got the error-message.



Does this mean I can't run q2r on clusters?



Thanks and regards



Stephan



-Original message-
From: Lorenzo Paulatto 
Sent: Monday 6th July 2015 22:18
To: PWSCF Forum 
Subject: Re: [Pw_forum] phonon q2r problem


q2r is not parallel, the first instance worked but al lthe other ones did not 
get any input




-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/˜paulatto/
23-24/4é16 Boîte courrier 115
4 place Jussieu 75252 Paris Cédex 05


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[Pw_forum] phonon q2r problem

[Ludwig , Stephan]

Hello,

I want to calculate phonon dispersion and phonon DOS for BaFe2As2

I receive the folllowing error message when using the q2r executable:







...

...

q=  -0.3000  0.49640224  0.12917893
 q=   0.3000 -0.49640224 -0.12917893
  reading force constants from file BaFe2As2_20K.dyn12
  nqs=    2
 q=   0.6000 -0.39712179 -0.25835786
 q=  -0.6000  0.39712179  0.25835786
  reading force constants from file BaFe2As2_20K.dyn13
  nqs=    2
 q=   0.5000 -0.29784134 -0.21529822
 q=  -0.5000  0.29784134  0.21529822
  reading force constants from file BaFe2As2_20K.dyn14
---
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
---
--
mpirun detected that one or more processes exited with non-zero status, thus 
causing
the job to be terminated. The first process to do so was:

  Process name: [[60950,1],0]
  Exit code:    24



My q2r-input-file looks like this:

&input
 fildyn='BaFe2As2_20K.dyn',
 zasr='simple',
 flfrc ='BaFe2As2_20K101010.fc'
/



Can anybody tell me what that means?



Thanks and regards



Stephan Ludwig

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Re: [Pw_forum] bands_FS.x : Fortran runtime error

[Ludwig , Stephan]

Hello Paolo,

thank you for your quick reply,

I know it is part of my work to solve such problems and I really try to learn 
how to do it...

I also had the idea that verbosity = 'high' could solve the proble, but in a 
former discussion in the forum I read that I should not choose this option for 
Fermi-surface-calculation.

See also: http://www.mail-archive.com/pw_forum%40pwscf.org/msg01592.html



But of course I rather trust your experience

Thank you



Stephan





http://www.mail-archive.com/pw_forum%40pwscf.org/msg01592.html

-Original message-
From: Paolo Giannozzi 
Sent: Wednesday 6th May 2015 13:21
To: PWSCF Forum 
Subject: Re: [Pw_forum] bands_FS.x : Fortran runtime error

You need to

1) become "really familiar with programming, especially in Fortran". Or, as a 
strict minimum, become familiar with the idea that solving computer-related 
problems is part of your work
2) add verbosity='high' to the &control namelist in band structure calculation


On Wed, May 6, 2015 at 1:11 PM, Ludwig, Stephan 
mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:
 

Hello,

I try to plot the Fermisurface of CaFe2As2 using the bands_FS.x routine.

I follow example02 of the PP-examples.



I receive the error message:

At line 353 of file bands_FS.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad real number in item 1 of list input



I'm not really familiar with programming, especially not in Fortran.

Please can anybody explain this error.

Of course I found comunications about runtime-errors in bands_FS.x in this 
forum, but they cannot give me any hint whats wrong in my case.





In the attachment you can find the output of the bandstructure-calculation



my input_FS file looks like this:



20  36
11.4085
CaFe2As2_297K
15 15 15
1.00 -1.00  0.00 
0.00  1.00  0.330094
-1.00  0.00  0.330094 



The input file of the bandstructure-calculation is the following:



 &CONTROL
 title = 'CaFe2As2_297K' ,
 calculation = 'bands' ,
 wf_collect = .true. ,
 outdir = './' ,
 wfcdir = './' ,
 pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,
 prefix = 'CaFe2As2_297K' ,
 /
 &SYSTEM
 ibrav = 7,
 A = 3.872 ,
 B = 3.872 ,
 C = 11.73 ,
 cosAB = 0 ,
 cosAC = 0 ,
 cosBC = 0 ,
 nat = 5,
 ntyp = 3,
 ecutwfc = 160 ,
 nbnd = 40,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.D-8
 /
ATOMIC_SPECIES
 Ca 40.07800 Ca.pbe-sp-hgh.UPF 
 Fe 55.84700 Fe_ONCV_PBE-1.0.upf 
 As 74.92200 As.pbe-hgh.UPF 
ATOMIC_POSITIONS angstrom 
 Ca 0.0 0.0 0.0 
 Fe 0.0 1.93600 2.93250 
 Fe 1.93600 0.0 2.93250 
 As 0.0 0.0 4.299045000 
 As 0.0 0.0 -4.299045000 
K_POINTS 
 4096
 0.00 0.00 0.00 1.00
 -0.07 0.00 0.022006 1.00
 -0.13 0.00 0.044013 1.00
 -0.20 0.00 0.066019 1.00
 -0.27 0.00 0.088025 1.00
 -0.33 0.00 0.110031 1.00
 -0.40 0.00 0.132038 1.00
 -0.47 0.00 0.154044 1.00
 -0.53 0.00 0.176050 1.00
 -0.60 0.00 0.198056 1.00
 -0.67 0.00 0.220063 1.00
 -0.73 0.00 0.242069 1.00
 -0.80 0.00 0.264075 1.00
 -0.87 0.00 0.286081 1.00
 -0.93 0.00 0.308088 1.00
 -1.00 0.00 0.330094 1.00
 0.00 0.07 0.022006 1.00
 -0.07 0.07 0.044013 1.00
 -0.13 0.07 0.066019 1.00
 -0.20 0.07 0.088025 1.00
 -0.27 0.07 0.110031 1.00
 -0.33 0.07 0.132038 1.00
 -0.40 0.07 0.154044 1.00
 -0.47 0.07 0.176050 1.00
 -0.53 0.07 0.198056 1.00
 -0.60 0.07 0.220063 1.00

...

...



Thanks and regards



Stephan 






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[Pw_forum] bands_FS.x : Fortran runtime error

[Ludwig , Stephan]

Hello,

I try to plot the Fermisurface of CaFe2As2 using the bands_FS.x routine.

I follow example02 of the PP-examples.



I receive the error message:

At line 353 of file bands_FS.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad real number in item 1 of list input



I'm not really familiar with programming, especially not in Fortran.

Please can anybody explain this error.

Of course I found comunications about runtime-errors in bands_FS.x in this 
forum, but they cannot give me any hint whats wrong in my case.





In the attachment you can find the output of the bandstructure-calculation



my input_FS file looks like this:



20  36
11.4085
CaFe2As2_297K
15 15 15
1.00 -1.00  0.00 
0.00  1.00  0.330094
-1.00  0.00  0.330094 



The input file of the bandstructure-calculation is the following:



 &CONTROL
 title = 'CaFe2As2_297K' ,
 calculation = 'bands' ,
 wf_collect = .true. ,
 outdir = './' ,
 wfcdir = './' ,
 pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,
 prefix = 'CaFe2As2_297K' ,
 /
 &SYSTEM
 ibrav = 7,
 A = 3.872 ,
 B = 3.872 ,
 C = 11.73 ,
 cosAB = 0 ,
 cosAC = 0 ,
 cosBC = 0 ,
 nat = 5,
 ntyp = 3,
 ecutwfc = 160 ,
 nbnd = 40,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.D-8
 /
ATOMIC_SPECIES
 Ca 40.07800 Ca.pbe-sp-hgh.UPF 
 Fe 55.84700 Fe_ONCV_PBE-1.0.upf 
 As 74.92200 As.pbe-hgh.UPF 
ATOMIC_POSITIONS angstrom 
 Ca 0.0 0.0 0.0 
 Fe 0.0 1.93600 2.93250 
 Fe 1.93600 0.0 2.93250 
 As 0.0 0.0 4.299045000 
 As 0.0 0.0 -4.299045000 
K_POINTS 
 4096
 0.00 0.00 0.00 1.00
 -0.07 0.00 0.022006 1.00
 -0.13 0.00 0.044013 1.00
 -0.20 0.00 0.066019 1.00
 -0.27 0.00 0.088025 1.00
 -0.33 0.00 0.110031 1.00
 -0.40 0.00 0.132038 1.00
 -0.47 0.00 0.154044 1.00
 -0.53 0.00 0.176050 1.00
 -0.60 0.00 0.198056 1.00
 -0.67 0.00 0.220063 1.00
 -0.73 0.00 0.242069 1.00
 -0.80 0.00 0.264075 1.00
 -0.87 0.00 0.286081 1.00
 -0.93 0.00 0.308088 1.00
 -1.00 0.00 0.330094 1.00
 0.00 0.07 0.022006 1.00
 -0.07 0.07 0.044013 1.00
 -0.13 0.07 0.066019 1.00
 -0.20 0.07 0.088025 1.00
 -0.27 0.07 0.110031 1.00
 -0.33 0.07 0.132038 1.00
 -0.40 0.07 0.154044 1.00
 -0.47 0.07 0.176050 1.00
 -0.53 0.07 0.198056 1.00
 -0.60 0.07 0.220063 1.00

...

...



Thanks and regards



Stephan 







Bands_NSP.out
Description: Binary data
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Re: [Pw_forum] uniform k-point grid with option 'automatic'??

[Ludwig , Stephan]

00 0.3300938 0.00 47
 111 -0.800 0.400 0.3961125 0.00 8
 112 -0.600 0.200 0.3961125 0.00 8
 113 -0.400 0.000 0.3961125 0.00 42
 114 -0.200 -0.200 0.3961125 0.00 43
 115 0.000 -0.400 0.3961125 0.00 42
 116 -0.800 0.600 0.4621313 0.00 14
 117 -0.600 0.400 0.4621313 0.00 34
 118 -0.400 0.200 0.4621313 0.00 14
 119 -0.200 0.000 0.4621313 0.00 37
 120 0.000 -0.200 0.4621313 0.00 37
 121 -0.800 0.800 0.5281500 0.00 12
 122 -0.600 0.600 0.5281500 0.00 34
 123 -0.400 0.400 0.5281500 0.00 34
 124 -0.200 0.200 0.5281500 0.00 12
 125 0.000 0.000 0.5281500 0.00 32



First question: What do the last two column means?



The programm epsilon.x-manual says:


> "...must be performed with a uniform k-points grid and all
>  k-points weights must be equal to each other,.." 

Is this achieved with this k-grid?
What does uniform actually means? Does it mean equal spacing between kpoints at 
each position of the grid
or does it mean equal spacing at each position and in each direction. So just 
homogenous or also isotropic grid?

Thanks and regards

Stephan Ludwig








-Original message-
From: Paolo Giannozzi 
Sent: Wednesday 29th April 2015 10:48
To: PWSCF Forum 
Subject: Re: [Pw_forum] uniform k-point grid with option 'automatic'??


If you cannot use the automatic grid as provided by the "automatic"
option of the K_POINTS card, you can use an auxiliary program
"PW/tools/kpoints.x" to produce a uniform grid of k-points in the 
complete Brillouin Zone.

P.
On Fri, 2015-04-24 at 17:25 +0200, Ludwig, Stephan wrote:

> 
> 
> 
> I have a question concerning the option 'automatic' for
> k_point card:
> 
> 
> In order to use the epsilon.x postprocessing tool I need a
> uniform k-point grid. In the manual for epsilon.x
> 
>(http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf)
> 
> 
> it is said that the option automatic is not suitable:
> 
> 
> 
> Epsilon.x doesn’t support the reduction of the k-points grid
> into the unreducible Brillouin zone, so the previous PW runs
> must be performed with a uniform k-points grid and all
> k-points weights
> 
> must be equal to each other, i.e. in the k-points card the
> k-points coordinates must be given manually in crystal or alat
> or bohr , but not with the automatic option.
> 
> 
> 
> 
> On the other hand I read in the pw_user_guide
> 
>(http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide.pdf)  
>that in order to obtain a uniform k-point grid I shall use the option 
>automatic:
> 
> 
> 
>  In the latter case, you should specify a uniform grid of
> points. For DOS calculations you should
> chooseoccupations='tetrahedra' together with an automatically
> generated uniform k-point grid (card KPOINTS with option
> \automatic").
> 
> So what is the truth?
> 
> 
> 
> Thanks and regards
> 
> 
> 
> Stephan Ludwig
> 
> 
>   
> 
> 
> 
> ___
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

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[Pw_forum] uniform k-point grid with option 'automatic'??

[Ludwig , Stephan]



-Original message-
From: Ludwig, Stephan 
Sent: Friday 17th April 2015 14:52
To: pw_forum@pwscf.org
Subject: uniform k-point grid with option 'automatic'??

 

Hi,



I have a question concerning the option 'automatic' for k_point card:

In order to use the epsilon.x postprocessing tool I need a uniform k-point 
grid. In the manual for epsilon.x 
(http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf)

it is said that the option automatic is not suitable:



Epsilon.x doesn’t support the reduction of the k-points grid into the 
unreducible Brillouin zone, so the previous PW runs must be performed with a 
uniform k-points grid and all k-points weights

 must be equal to each other, i.e. in the k-points card the k-points 
coordinates must be given manually in crystal or alat or bohr , but not with 
the automatic option.



On the other hand I read in the pw_user_guide 
(http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide.pdf)  
that in order to obtain a uniform k-point grid I shall use the option automatic:



 In the latter case, you should specify a uniform grid of points. For DOS 
calculations you should chooseoccupations='tetrahedra' together with an 
automatically generated uniform k-point grid (card KPOINTS with option 
\automatic").

So what is the truth?



Thanks and regards



Stephan Ludwig

  

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Re: [Pw_forum] pbe normconserving pseudopotentials for Fe

[Ludwig , Stephan]

Hi Paolo,

I meanwhile recognized that I can#t do PDOS calculations with this 
Fe-Pseudopotential since it does not include the pseudo-wavefunctios.

Do you know further databases I can check for suitable pseudopotentials



Thanks and regards



Stephan Ludwig





-Original message-
From: Ludwig, Stephan 
Sent: Friday 17th April 2015 11:28
To: PWSCF Forum 
Subject: Re: [Pw_forum] pbe normconserving pseudopotentials for Fe

 

Hi Paolo



thank you for your reply. I do not have problems with fractional translation 
symetrys.

therefore the option use_all_frac = true does not help

The warning message I obtain looks like this



 warning: symmetry operation # 2 not compatible with FFT grid. 
 0 -1 1
 0 -1 0
 1 -1 0
 warning: symmetry operation # 3 not compatible with FFT grid. 
 -1 0 0
 -1 0 1
 -1 1 0
 warning: symmetry operation # 4 not compatible with FFT grid. 
 0 1 -1
 1 0 -1
 0 0 -1
 warning: symmetry operation # 6 not compatible with FFT grid. 
 0 1 -1
 0 1 0
 -1 1 0
 warning: symmetry operation # 7 not compatible with FFT grid. 
 1 0 0
 1 0 -1
 1 -1 0
 warning: symmetry operation # 8 not compatible with FFT grid. 
 0 -1 1
 -1 0 1
 0 0 1



Is there another option lice Use_all_frac which includes also these symetries?



Thanks and regards

Stephan





-Original message-
From: Paolo Giannozzi 
Sent: Thursday 16th April 2015 18:48
To: PWSCF Forum 
Subject: Re: [Pw_forum] pbe normconserving pseudopotentials for Fe


Set the FFT grid to a value that is commensurate with your 
fractional translation, or set option "use_all_frac" to T
if you do not plan to perform phonon calculations

Paolo

On Thu, 2015-04-16 at 15:00 +0200, Ludwig, Stephan wrote:
> Hi Nicola,
> 
> 
> 
> thank you very much with this pseudopotential the ecutwfc does
> converge.
> 
> 
> But I receive warnings in the output files:
> 
> 
> warning symmetry operation # 4 not compatible with FFT grid.
> 
> 
> This appears for 8 symetry operations.
> 
> 
> As far as I understand this is not a huge problem but it means a
> time-consuming calculation.
> 
> 
> It is recommended that I should try to increase ecutrho to get rid of
> this warning, but it does not vanisch even not for ecutrho=1600
> 
> 
> Do you know why that is the case?
> 
> 
> 
> Thanks and Regards
> 
> 
> 
> Stephan
> 
> 
> 
> -Original message-
> From: Nicola Marzari 
> Sent: Wednesday 15th April 2015 14:44
> To: PWSCF Forum 
> Subject: Re: [Pw_forum] pbe normconserving pseudopotentials
> for Fe
> 
> My suggestion would be to use the Gygi pseudopotential at 140 Ry of 
> cutoff.
>     
> You can find it here: http://www.quantum-simulation.org
> 
> nicola
> 
> On 15/04/2015 13:58, Ludwig, Stephan wrote:
> > Hi,
> >
> > i want to do scf calculations on BaFe2As2. In order to find a 
> suitable
> > ecutwwc I look for a convergency for
> >
> > the total energy with respect to the ecutwfc.
> >
> > Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF) I
> > achieved convergency without problems.
> >
> > Unfortunately I whant to use the Yambo program to calculate linear
> > response. Therefore I need to use Normconserving Pseudos.
> >
> > By using the normconserving pseudo Fe.pbe-sp-mt_gipaw.UPF I can't
> > achieve convergency, even not at ecutwfc of 460 (although I use the
> > kgrid 8 8 8).
> >
> > I used this Pseudopotential already to simulate CaFe2As2. In this 
> case I
> > achieved convergency (but it was on another computer) but with a 
> huge
> > ecutwfc of 260.
> >
> > What's wrong with this Pseudopotential? Why is it not suitable?
> >
> >
> > Whould it be a better idea to use the Normconserving pseudo
> > Fe.pbe-mt_fhi.UPF? The Pseudopotential Fe.pbe-sp-hgh.UPF would not 
> be
> > suitable since also I whant to have PDOS.
> >
> > Here you see my input-file
> >
> >
> >
> > &CONTROL
> > title = 'BaFe2As2_20K' ,
> > calculation = 'scf' ,
> > wf_collect = .false. ,
> > outdir = './' ,
> > wfcdir = './',
> > pseudo_dir = '/home/espresso-5.1/pseudo/' ,
> > prefix = 'BaFe2As2_20K' ,
> >
&

[Pw_forum] uniform k-point grid with option 'automatic'??

[Ludwig , Stephan]

Hi,



I have a question concerning the option 'automatic' for k_point card:

In order to use the epsilon.x postprocessing tool I need a uniform k-point 
grid. In the manual for epsilon.x 
(http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf)

it is said that the option automatic is not suitable:



Epsilon.x doesn’t support the reduction of the k-points grid into the 
unreducible Brillouin zone, so the previous PW runs must be performed with a 
uniform k-points grid and all k-points weights

 must be equal to each other, i.e. in the k-points card the k-points 
coordinates must be given manually in crystal or alat or bohr , but not with 
the automatic option.



On the other hand I read in the pw_user_guide 
(http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide.pdf)  
that in order to obtain a uniform k-point grid I shall use the option automatic:



 In the latter case, you should specify a uniform grid of points. For DOS 
calculations you should chooseoccupations='tetrahedra' together with an 
automatically generated uniform k-point grid (card KPOINTS with option 
\automatic").

So what is the truth?



Thanks and regards



Stephan Ludwig

  

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Re: [Pw_forum] pbe normconserving pseudopotentials for Fe

[Ludwig , Stephan]

Hi Paolo



thank you for your reply. I do not have problems with fractional translation 
symetrys.

therefore the option use_all_frac = true does not help

The warning message I obtain looks like this



 warning: symmetry operation # 2 not compatible with FFT grid. 
 0 -1 1
 0 -1 0
 1 -1 0
 warning: symmetry operation # 3 not compatible with FFT grid. 
 -1 0 0
 -1 0 1
 -1 1 0
 warning: symmetry operation # 4 not compatible with FFT grid. 
 0 1 -1
 1 0 -1
 0 0 -1
 warning: symmetry operation # 6 not compatible with FFT grid. 
 0 1 -1
 0 1 0
 -1 1 0
 warning: symmetry operation # 7 not compatible with FFT grid. 
 1 0 0
 1 0 -1
 1 -1 0
 warning: symmetry operation # 8 not compatible with FFT grid. 
 0 -1 1
 -1 0 1
 0 0 1



Is there another option lice Use_all_frac which includes also these symetries?



Thanks and regards

Stephan





-Original message-
From: Paolo Giannozzi 
Sent: Thursday 16th April 2015 18:48
To: PWSCF Forum 
Subject: Re: [Pw_forum] pbe normconserving pseudopotentials for Fe


Set the FFT grid to a value that is commensurate with your 
fractional translation, or set option "use_all_frac" to T
if you do not plan to perform phonon calculations

Paolo

On Thu, 2015-04-16 at 15:00 +0200, Ludwig, Stephan wrote:
> Hi Nicola,
> 
> 
> 
> thank you very much with this pseudopotential the ecutwfc does
> converge.
> 
> 
> But I receive warnings in the output files:
> 
> 
> warning symmetry operation # 4 not compatible with FFT grid.
> 
> 
> This appears for 8 symetry operations.
> 
> 
> As far as I understand this is not a huge problem but it means a
> time-consuming calculation.
> 
> 
> It is recommended that I should try to increase ecutrho to get rid of
> this warning, but it does not vanisch even not for ecutrho=1600
> 
> 
> Do you know why that is the case?
> 
> 
> 
> Thanks and Regards
> 
> 
> 
> Stephan
> 
> 
> 
> -Original message-
> From: Nicola Marzari 
> Sent: Wednesday 15th April 2015 14:44
> To: PWSCF Forum 
> Subject: Re: [Pw_forum] pbe normconserving pseudopotentials
> for Fe
> 
> My suggestion would be to use the Gygi pseudopotential at 140 Ry of 
> cutoff.
>     
> You can find it here: http://www.quantum-simulation.org
> 
> nicola
> 
> On 15/04/2015 13:58, Ludwig, Stephan wrote:
> > Hi,
> >
> > i want to do scf calculations on BaFe2As2. In order to find a 
> suitable
> > ecutwwc I look for a convergency for
> >
> > the total energy with respect to the ecutwfc.
> >
> > Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF) I
> > achieved convergency without problems.
> >
> > Unfortunately I whant to use the Yambo program to calculate linear
> > response. Therefore I need to use Normconserving Pseudos.
> >
> > By using the normconserving pseudo Fe.pbe-sp-mt_gipaw.UPF I can't
> > achieve convergency, even not at ecutwfc of 460 (although I use the
> > kgrid 8 8 8).
> >
> > I used this Pseudopotential already to simulate CaFe2As2. In this 
> case I
> > achieved convergency (but it was on another computer) but with a 
> huge
> > ecutwfc of 260.
> >
> > What's wrong with this Pseudopotential? Why is it not suitable?
> >
> >
> > Whould it be a better idea to use the Normconserving pseudo
> > Fe.pbe-mt_fhi.UPF? The Pseudopotential Fe.pbe-sp-hgh.UPF would not 
> be
> > suitable since also I whant to have PDOS.
> >
> > Here you see my input-file
> >
> >
> >
> > &CONTROL
> > title = 'BaFe2As2_20K' ,
> > calculation = 'scf' ,
> > wf_collect = .false. ,
> > outdir = './' ,
> > wfcdir = './',
> > pseudo_dir = '/home/espresso-5.1/pseudo/' ,
> > prefix = 'BaFe2As2_20K' ,
> >
> > /
> > &SYSTEM
> > ibrav = 10,
> > A = 5.5742 ,
> > B = 5.6146 ,
> > C = 12.9453 ,
> > cosAB = 0 ,
> > cosAC = 0 ,
> > cosBC = 0 ,
> > nat = 5,
> > ntyp = 3,
> > ecutwfc = 460 ,
> > occupations = 'smearing' ,
> > degauss = 0.02 ,
> > smear

[Pw_forum] organic salt MeDH-TTP

[Ludwig , Stephan]

Hi,

I try to simulate an organic salt called MeDH-TTP. There are 236 atoms in the 
unit cell.

I test for convergency of the total energy with respect to the ecutwfc. 
Unfortunately it does not converge an with 8 procs it lasts several days for a 
single scf calculation

Do I have too much atoms in my unit cell? Could it be that QE is not able to 
cope with this system?

Or did I just choose the wrong pseudopotentials?

If anybody has experiences with the simulation of organic salts (or with huge 
organic molecules) please can you give me some advices?



Thanks and regards,



Stephan Ludwig



An input file in the attachment 



MeDH-TTP.scf.in
Description: Binary data
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Re: [Pw_forum] pbe normconserving pseudopotentials for Fe

[Ludwig , Stephan]

Hi Nicola,



thank you very much with this pseudopotential the ecutwfc does converge.

But I receive warnings in the output files:

warning symmetry operation # 4 not compatible with FFT grid.

This appears for 8 symetry operations.

As far as I understand this is not a huge problem but it means a time-consuming 
calculation.

It is recommended that I should try to increase ecutrho to get rid of this 
warning, but it does not vanisch even not for ecutrho=1600

Do you know why that is the case?



Thanks and Regards



Stephan



-Original message-
From: Nicola Marzari 
Sent: Wednesday 15th April 2015 14:44
To: PWSCF Forum 
Subject: Re: [Pw_forum] pbe normconserving pseudopotentials for Fe


My suggestion would be to use the Gygi pseudopotential at 140 Ry of cutoff.

You can find it here: http://www.quantum-simulation.org

nicola

On 15/04/2015 13:58, Ludwig, Stephan wrote:
> Hi,
>
> i want to do scf calculations on BaFe2As2. In order to find a suitable
> ecutwwc I look for a convergency for
>
> the total energy with respect to the ecutwfc.
>
> Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF) I
> achieved convergency without problems.
>
> Unfortunately I whant to use the Yambo program to calculate linear
> response. Therefore I need to use Normconserving Pseudos.
>
> By using the normconserving pseudo Fe.pbe-sp-mt_gipaw.UPF I can't
> achieve convergency, even not at ecutwfc of 460 (although I use the
> kgrid 8 8 8).
>
> I used this Pseudopotential already to simulate CaFe2As2. In this case I
> achieved convergency (but it was on another computer) but with a huge
> ecutwfc of 260.
>
> What's wrong with this Pseudopotential? Why is it not suitable?
>
>
> Whould it be a better idea to use the Normconserving pseudo
> Fe.pbe-mt_fhi.UPF? The Pseudopotential Fe.pbe-sp-hgh.UPF would not be
> suitable since also I whant to have PDOS.
>
> Here you see my input-file
>
>
>
> &CONTROL
> title = 'BaFe2As2_20K' ,
> calculation = 'scf' ,
> wf_collect = .false. ,
> outdir = './' ,
> wfcdir = './',
> pseudo_dir = '/home/espresso-5.1/pseudo/' ,
> prefix = 'BaFe2As2_20K' ,
>
> /
> &SYSTEM
> ibrav = 10,
> A = 5.5742 ,
> B = 5.6146 ,
> C = 12.9453 ,
> cosAB = 0 ,
> cosAC = 0 ,
> cosBC = 0 ,
> nat = 5,
> ntyp = 3,
> ecutwfc = 460 ,
> occupations = 'smearing' ,
> degauss = 0.02 ,
> smearing = 'gaussian' ,
> exxdiv_treatment = 'gygi-baldereschi' ,
> /
> &ELECTRONS
> conv_thr = 1.0D-8 ,
> /
> ATOMIC_SPECIES
> Ba 137.33000 Ba.pbe-mt_fhi.UPF
> Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF
> As 74.92200 As.pbe-hgh.UPF
> ATOMIC_POSITIONS angstrom
> Ba 0.0 0.0 0.0
> Fe 1.39355 1.40365 3.236325000
> Fe 1.39355 4.21095 3.236325000
> As 0.0 0.0 4.580047140
> As 0.0 0.0 8.365252860
> K_POINTS automatic
> 8 8 8 0 0 0
>
>
>
> Thanks and Regards
>
>
> Stephan
>
>
>
>
> ___
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-- 

--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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[Pw_forum] pbe normconserving pseudopotentials for Fe

[Ludwig , Stephan]

Hi,

i want to do scf calculations on BaFe2As2. In order to find a suitable ecutwwc 
I look for a convergency for 

the total energy with respect to the ecutwfc.

Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF) I achieved 
convergency without problems. 

Unfortunately I whant to use the Yambo program to calculate linear response. 
Therefore I need to use Normconserving Pseudos.

By using the normconserving pseudo Fe.pbe-sp-mt_gipaw.UPF I can't achieve 
convergency, even not at ecutwfc of 460 (although I use the kgrid 8 8 8).

I used this Pseudopotential already to simulate CaFe2As2. In this case I 
achieved convergency (but it was on another computer) but with a huge ecutwfc 
of 260.

What's wrong with this Pseudopotential? Why is it not suitable?



Whould it be a better idea to use the Normconserving pseudo Fe.pbe-mt_fhi.UPF? 
The Pseudopotential Fe.pbe-sp-hgh.UPF would not be suitable since also I whant 
to have PDOS.

Here you see my input-file





&CONTROL
 title = 'BaFe2As2_20K' ,
 calculation = 'scf' ,
 wf_collect = .false. ,
 outdir = './' ,
 wfcdir = './',
 pseudo_dir = '/home/espresso-5.1/pseudo/' ,
 prefix = 'BaFe2As2_20K' ,
 
 /
 &SYSTEM
 ibrav = 10,
 A = 5.5742 ,
 B = 5.6146 ,
 C = 12.9453 ,
 cosAB = 0 ,
 cosAC = 0 ,
 cosBC = 0 ,
 nat = 5,
 ntyp = 3,
 ecutwfc = 460 ,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.0D-8 ,
 /
ATOMIC_SPECIES
 Ba 137.33000 Ba.pbe-mt_fhi.UPF 
 Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF 
 As 74.92200 As.pbe-hgh.UPF 
ATOMIC_POSITIONS angstrom 
 Ba 0.0 0.0 0.0 
 Fe 1.39355 1.40365 3.236325000 
 Fe 1.39355 4.21095 3.236325000 
 As 0.0 0.0 4.580047140 
 As 0.0 0.0 8.365252860 
K_POINTS automatic 
 8 8 8 0 0 0 





Thanks and Regards



Stephan 




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[Pw_forum] problem with fatbands

[Ludwig , Stephan]

Hello,

I try to plot fatbands. Therefore I try to use the steps proposed in 
espresso-5.1.1/PP/examples/example05 with my material CaFe2As2.

After doing projwfc.x I receive a file similar to the file feo-af-proj.dat.up. 
My file is called CaFe2As2_50K.proj.dat (no spin state determined). Like in the 
example I produce a link

ln -s CaFe2As2_50K.proj.dat CaFe2As2_50K.bands.dat.proj



When I start now plotbands.x I am asked which wavefunctions I want to use: 

"List of atomic wavefunctions: 21 22 23 24 25  38 39 40 41 42"    
(4d-Fe-wavefunctions)



But proceiding I do receive just a single output file not several for the 
different atomic wavefunctions like they have in example05 (I mean the files 
feo_af.bands.1.2 etc). What I have on the other hand are files from the 
projwfc.x-run (for instance CaFe2As2_50K.pdos_atm#1(Ca)_wfc#2(p)) these files I 
can't find in the example05.



Please can anybody tell me what I do wrong.

In the attachment you can find some inputfiles



Thanks and Regards



Stephan Ludwig

1. physikalisches Institut

Universität Stuttgart

Germany



CaFe2As2_50K.scf.in
Description: Binary data


CaFe2As2_50K.bands.in
Description: Binary data


bands.in
Description: Binary data


CaFe2As2_50K.proj.in
Description: Binary data


CaFe2As2_50K-fatbands_4dFe_plot.in
Description: Binary data
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[Pw_forum] SPLIT WARNING in plotbands.x

[Ludwig , Stephan]

Hello again,

I receive an Error message using plotband.x:

SPLINT WARNING: xfit(i) > xspline(nspline) 0.98669404 0.98669398

I receive this error about 30 times.



Can any one explain what this means?

Has it something to do with the option "no_overlap= .true.," I used in the 
bands.x input or is it because I used too little kpoints?



Thanks and Regards,

Stephan Ludwig



1. physical institute 

University Stuttgart

Germany

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[Pw_forum] terahedra method for projwfc

[Ludwig , Stephan]

Hello,



I read that the tetrahedron method is not implemented for projwfc-calculations.

What does this mean?

I have done scf calculation with gaussian smearing and afterwards nscf 
calculations with tedrahedra ( wanted to calculate DOS).

Now I whant to obtain the PDOS. When I do not specify any occupation and 
smearing and degauss in the projwfc-file I do not receive any error messages.

I suppose the program chooses some default values (gaussian smearing etc. Which 
defaults are chosen?).

My question: Is it a good idea to use a nscf-calculation with tetrahedra-method 
to calculate PDOS or shall I repeat the nscf with gaussian smearing?



Thanks and regards,

Stephan

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[Pw_forum] occupations=tedrahedra

[Ludwig , Stephan]

Hello,

I read it is suggested to use the option "occupations=tedrahedra" and 
"nosym=.true." in order to calculate DOS.

Do I have to use these options just in the nscf-run or also in the scf-rund?

And by the way I have difficulties to understand what these options mean. All I 
understand is that tedrahedra inhibits that I miss some singularities in DOS. 
But I do not understand how it works.



Can anybody help me to improve my comrehension?



Thanks and regards



Stephan Ludwig

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Re: [Pw_forum] jumps in bandstructure

[Ludwig , Stephan]

Hello,



Thank you very much for the reply. The bands.x I already used with 
unfortunately no improvement. 

I read that one could modify the file band_plot.f90 but I do not know where 
this file is and how to modify.



Thanks and Regards

Stephan



-Original message-
From: Giovanni Cantele 
Sent: Thursday 12th March 2015 11:01
To: PWSCF Forum 
Subject: Re: [Pw_forum] jumps in bandstructure

the jumps you find are due to the fact that some eigenvalues are not properly 
ordered. However, this is just a graphical issue, xmgrace
joins with a line consecutive eigenvalues.
If you plot your band structure with symbols rather that with lines, the 
problem disappears.
Alternatively, you might try to run, after pw.x with calculations=‘bands’, 
bands.x (see PP/DOC/INPUT_BANDS.txt for more details), that
in many cases manage to give the eigenvalue a correct value, such that also the 
plot with lines gives non jumps, if a sufficient number of
k-points is included in the path.

Giovanni

On 11 Mar 2015, at 14:30, Ludwig, Stephan 
mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:

 

Hello,

I try to compute bandstructures of BaFe2As2 and CaFe2As2.
When I use plotband.x I receive a xmgr-file. When I plot this I receive a 
bandstructure with jumps between the bands (look at the attached pdf) 
I take 2800 kpoints on my path. I think this should be enough.
Does anybody knows why it doesn't work?

My scf.in:
&CONTROL
 title = 'CaFe2As2_297K' ,
 calculation = 'scf' ,
 wf_collect = .true. ,
 outdir = 
'/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,
 wfcdir = 
'/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,
 pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,
 prefix = 'CaFe2As2_297K' ,
 /
 &SYSTEM
 ibrav = 7,
 A = 3.872 ,
 B = 3.872 ,
 C = 11.73 ,
 cosAB = 0 ,
 cosAC = 0 ,
 cosBC = 0 ,
 nat = 5,
 ntyp = 3,
 ecutwfc = 100 ,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.D-8
 /
ATOMIC_SPECIES
 Ca 40.07800 Ca.pbe-sp-hgh.UPF 
 Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF 
 As 74.92200 As.pbe-hgh.UPF 
ATOMIC_POSITIONS angstrom 
 Ca 0.0 0.0 0.0 
 Fe 0.0 1.93600 2.93250 
 Fe 1.93600 0.0 2.93250 
 As 0.0 0.0 4.299045000 
 As 0.0 0.0 -4.299045000 
K_POINTS automatic 
 7 7 7 0 0 0 

my bands.in:


&CONTROL
 title = 'CaFe2As2_297K' ,
 calculation = 'bands' ,
 wf_collect = .true. ,
 outdir = 
'/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,
 wfcdir = 
'/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,
 pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,
 prefix = 'CaFe2As2_297K' ,
 /
 &SYSTEM
 ibrav = 7,
 A = 3.872 ,
 nbnd = 38
 B = 3.872 ,
 C = 11.73 ,
 cosAB = 0 ,
 cosAC = 0 ,
 cosBC = 0 ,
 nat = 5,
 ntyp = 3,
 ecutwfc = 100 ,
 occupations = 'smearing' ,
 degauss = 0.02 ,
 smearing = 'gaussian' ,
 exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 conv_thr = 1.D-8
 /
ATOMIC_SPECIES
 Ca 40.07800 Ca.pbe-sp-hgh.UPF 
 Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF 
 As 74.92200 As.pbe-hgh.UPF 
ATOMIC_POSITIONS angstrom 
 Ca 0.0 0.0 0.0 
 Fe 0.0 1.93600 2.93250 
 Fe 1.93600 0.0 2.93250 
 As 0.0 0.0 4.299045000 
 As 0.0 0.0 -4.299045000 
 K_POINTS crystal
 2799
 0.00 0.00 0.00 1.0
 0.0010224949 0.00 0.00 1.0
 0.0020449898 0.00 0.00 1.0
 0.0030674847 0.00 0.00 1.0
 0.0040899796 0.00 0.00 1.0
 0.0051124744 0.00 0.00 1.0
 0.0061349693 0.00 0.00 1.0
 0.0071574642 0.00 0.00 1.0
 0.0081799591 0.00 0.00 1.0
...
...
...



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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it <mailto:giovanni.cant...@spin.cnr.it> 
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009 
<http://www.researcherid.com/rid/A-1951-2009> 
Web page: http://people.na.infn.it/~cantele <http://people.na.infn.it/~cantele> 


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