Re: [Pw_forum] problem in relaxing gold cluster
affiliation too . best regards Hajar zarei PHd student solid state physics K.N.Toosi university - Original Message - From: "pw forum-request" To: "pw forum" Sent: Monday, December 4, 2017 2:30:02 PM Subject: Pw_forum Digest, Vol 125, Issue 4 Send Pw_forum mailing list submissions to pw_forum@pwscf.org To subscribe or unsubscribe via the World Wide Web, visit http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to pw_forum-requ...@pwscf.org You can reach the person managing the list at pw_forum-ow...@pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: 1. Re: problem in relaxing gold cluster (Ari P Seitsonen) 2. Re: Error in routine sym_rho_init_shell (4): lone vector (Manoar Hossain) 3. Re: (no subject) (Mitsuaki Kawamura) 4. Re: problem in relaxing gold cluster (David Foster) 5. SOC pseudopotential (Eliya Asmani) 6. Re: Phonon dispersion with LO-TO splitting (Barnali Bhattacharya) 7. Re: SOC pseudopotential (Lorenzo Paulatto) 8. Re: Error in routine sym_rho_init_shell (4): lone vector (Paolo Giannozzi) -- Message: 1 Date: Sun, 3 Dec 2017 12:38:03 +0100 (CET) From: Ari P Seitsonen Subject: Re: [Pw_forum] problem in relaxing gold cluster To: PWSCF Forum Message-ID: Content-Type: text/plain; charset="iso-8859-15" Dear Haja Zareyi, [Next time with affiliation please :) ] 'hgh' in the name of the pseudo potential => it is norm-conserving, no need to specify 'ecutrho'. Did you check that the 'ecutwfc' was sufficient for a reasonable convergence? Greetings from Lviv/Lemberg, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Sun, 3 Dec 2017, hajar zareyi wrote: > Dear all, > > I am trying to relax gold cluster but the structure is going to break apart. there is my input file > > ?&CONTROL > calculation = 'relax' , > restart_mode = 'from_scratch' , > outdir="./TMP", > pseudo_dir ="./", ? ? ? ?? > tprnfor ? = .true. > tstress = .true. > prefix = 'AU', > / > &SYSTEM > ibrav = 1, > celldm(1) = 34.75, > nat = 13, > ntyp = 1, > ecutwfc = 45 , > ecutrho = 500, ? ? ? ? ? ? ? ? ? ? ?? > occupations = 'smearing' , > degauss= 0.01 , > smearing= 'gaussian', > / > ?&ELECTRONS > mixing_mode = 'local-TF' ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?? > mixing_beta = 0.7 > conv_thr = 1.D-6 ,? > / > ?&IONS > / > ?&CELL > / > ATOMIC_SPECIES > Au ? ?196.966657 ? Au.blyp-d-hgh.UPF > ATOMIC_POSITIONS (angstrom) > Au 7.000 10.000 10.000 > Au 8.360 7.644 10.000 > Au 11.080 7.644 10.000 > Au 12.440 10.000 10.000 > Au 11.080 12.356 10.000 > Au 8.360 12.356 10.000 > Au 9.720 10.000 ?10.000 > Au 9.7238155 8.4315277 ?7.777622 > Au 8.3424810 10.7842271 ?7.780175 > Au 11.0523480 10.8179223 ?7.78000 > Au 9.7238155 8.4315277 ?12.2223780 > Au 8.3328179 10.7673656 ?12.220 > Au 11.0523480 10.8179223 ?12.220 > > K_POINTS gamma > > is there any one to help me to correct it > > ? > > > -- > This message has been scanned for viruses and dangerous content by > KNTU Antispam System (E.F.A. Project), and is believed to be clean. > -- Message: 2 Date: Sun, 3 Dec 2017 18:39:36 +0530 From: Manoar Hossain Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone vector To: PWSCF Forum Message-ID: Content-Type: text/plain; charset="utf-8" Dear Paolo, Thanks for your kind reply but "(12.330460450=7.1189946603*sqrt(3))" --(A) Your first suggestion (A) is not working, can you please enlighten me why ? Also what is the permanent solution ? Here I attached the relevant files. Thanks in advance. Regards, On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi wrote: > On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain > wrote: > > can anybody please tell me why this is happening ? >> > > the code recognizes hexagonal symmetry in your data. In order to > symmetrize the charge density, the code needs to reorganize G-vectors in > such a way that only entire shells of G-vectors are present on each > processor. Since however your lattice vectors are not exactly hexagonal, > the algorith
Re: [Pw_forum] problem in relaxing gold cluster
Dear all,
As I said before, I steel have a problem with relaxing gold cluster. the output
was very messy and some of atoms take apart and the others have no structure.
I took advice which I received and Changed cut off , mixing beta , mixing mode
and put i-brave=0
this is my input file :.
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir="/home/rahil/Desktop/zareyi/out",
pseudo_dir ="/home/rahil/Desktop/zareyi/pes",
tprnfor = .true.
tstress = .true.
/
&SYSTEM
ibrav = 0,
celldm(1) = 34.75,
nat = 13,
ntyp = 1,
ecutwfc = 120 ,
occupations = 'smearing' ,
degauss= 0.001 ,
smearing= 'gaussian',
nspin = 2 ,
starting_magnetization(1) = 0.5,
/
&ELECTRONS
mixing_beta = 0.1
conv_thr = 1.D-6 ,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Au196.966657 Au.blyp-d-hgh.UPF
ATOMIC_POSITIONS (angstrom)
Au 7.000 10.000 10.000
Au 8.360 7.644 10.000
Au 11.080 7.644 10.000
Au 12.440 10.000 10.000
Au 11.080 12.356 10.000
Au 8.360 12.356 10.000
Au 9.720 10.000 10.000
Au 9.7238155 8.4315277 7.777622
Au 8.3424810 10.7842271 7.780175
Au 11.0523480 10.8179223 7.78000
Au 9.7238155 8.4315277 12.2223780
Au 8.3328179 10.7673656 12.220
Au 11.0523480 10.8179223 12.220
K_POINTS gamma
CELL_PARAMETERS { alat }
1 0 0
0 1 0
0 0 1
...and atom position out put is :
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.3806643 0.5438061 0.5438061 )
2 Au tau( 2) = ( 0.4546219 0.4156854 0.5438061 )
3 Au tau( 3) = ( 0.6025371 0.4156854 0.5438061 )
4 Au tau( 4) = ( 0.6764948 0.5438061 0.5438061 )
5 Au tau( 5) = ( 0.6025371 0.6719268 0.5438061 )
6 Au tau( 6) = ( 0.4546219 0.6719268 0.5438061 )
7 Au tau( 7) = ( 0.5285795 0.5438061 0.5438061 )
8 Au tau( 8) = ( 0.5287870 0.4585116 0.4229518 )
9 Au tau( 9) = ( 0.4536692 0.5864528 0.4230906 )
10 Au tau( 10) = ( 0.6010334 0.5882852 0.4230811 )
11 Au tau( 11) = ( 0.5287870 0.4585116 0.6646603 )
12 Au tau( 12) = ( 0.4531437 0.5855359 0.6645310 )
13 Au tau( 13) = ( 0.6010334 0.5882852 0.6645310 )
total energy =-855.74288431 Ry
Harris-Foulkes estimate =-855.31185040 Ry
estimated scf accuracy< 3.28072580 Ry
is there anyone who knows about such problem ?
Hajar Zareyi
K.N.Toosi university
Tehran Iran
- Original Message -
From: "hajar zareyi"
To: "pw forum"
Sent: Tuesday, December 5, 2017 8:32:02 PM
Subject: Re: problem in relaxing gold cluster
Dear all
thank you for your attention and your quick answer especially "Ari P Seitsonen
and David Foster" .I will test your advice
and I will keep you posted about the result.
I add my affiliation too .
best regards
Hajar zarei
PHd student solid state physics
K.N.Toosi university
- Original Message -
From: "pw forum-request"
To: "pw forum"
Sent: Monday, December 4, 2017 2:30:02 PM
Subject: Pw_forum Digest, Vol 125, Issue 4
Send Pw_forum mailing list submissions to
pw_forum@pwscf.org
To subscribe or unsubscribe via the World Wide Web, visit
http://pwscf.org/mailman/listinfo/pw_forum
or, via email, send a message with subject or body 'help' to
pw_forum-requ...@pwscf.org
You can reach the person managing the list at
pw_forum-ow...@pwscf.org
When replying, please edit your Subject line so it is more specific
than "Re: Contents of Pw_forum digest..."
Today's Topics:
1. Re: problem in relaxing gold cluster (Ari P Seitsonen)
2. Re: Error in routine sym_rho_init_shell (4): lone vector
(Manoar Hossain)
3. Re: (no subject) (Mitsuaki Kawamura)
4. Re: problem in relaxing gold cluster (David Foster)
5. SOC pseudopotential (Eliya Asmani)
6. Re: Phonon dispersion with LO-TO splitting (Barnali Bhattacharya)
7. Re: SOC pseudopotential (Lorenzo Paulatto)
8. Re: Error in routine sym_rho_init_shell (4): lone vector
(Paolo Giannozzi)
------------------
Message: 1
Date: Sun, 3 Dec 2017 12:38:03 +0100 (CET)
From: Ari P Seitsonen
Subject: Re: [Pw_forum] problem in relaxing gold cluster
To: PWSCF Forum
Message-ID:
Content-Type: text/plain; charset="iso-8859-15"
Dear Haja Zareyi,
[Next time with affiliation please :) ]
'hgh' in the name of the pseudo potential =>
Re: [Pw_forum] problem in relaxing gold cluster
Hi I suggest some points for you: 1-You can use ibrav=0 (instead of ibrav=1) and a big box (diameter of your cluster+10 A in each direction). place the cluster in the center of the box.2- reduce mixing_beta3- leave the mixing_mode to be its default value. Regards David On Sunday, December 3, 2017, 2:49:08 PM GMT+3:30, hajar zareyi wrote: Dear all, I am trying to relax gold cluster but the structure is going to break apart. there is my input file &CONTROLcalculation = 'relax' ,restart_mode = 'from_scratch' ,outdir="./TMP",pseudo_dir ="./", tprnfor = .true.tstress = .true.prefix = 'AU',/&SYSTEMibrav = 1,celldm(1) = 34.75,nat = 13,ntyp = 1,ecutwfc = 45 ,ecutrho = 500, occupations = 'smearing' ,degauss= 0.01 ,smearing= 'gaussian',/ &ELECTRONSmixing_mode = 'local-TF' mixing_beta = 0.7conv_thr = 1.D-6 , / &IONS/ &CELL/ATOMIC_SPECIESAu 196.966657 Au.blyp-d-hgh.UPFATOMIC_POSITIONS (angstrom)Au 7.000 10.000 10.000Au 8.360 7.644 10.000Au 11.080 7.644 10.000Au 12.440 10.000 10.000Au 11.080 12.356 10.000Au 8.360 12.356 10.000Au 9.720 10.000 10.000Au 9.7238155 8.4315277 7.777622Au 8.3424810 10.7842271 7.780175Au 11.0523480 10.8179223 7.78000Au 9.7238155 8.4315277 12.2223780Au 8.3328179 10.7673656 12.220Au 11.0523480 10.8179223 12.220 K_POINTS gamma is there any one to help me to correct it -- This message has been scanned for viruses and dangerous content by KNTU Antispam System (E.F.A. Project), and is believed to be clean.___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] problem in relaxing gold cluster
Dear Haja Zareyi, [Next time with affiliation please :) ] 'hgh' in the name of the pseudo potential => it is norm-conserving, no need to specify 'ecutrho'. Did you check that the 'ecutwfc' was sufficient for a reasonable convergence? Greetings from Lviv/Lemberg, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Sun, 3 Dec 2017, hajar zareyi wrote: Dear all, I am trying to relax gold cluster but the structure is going to break apart. there is my input file &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir="./TMP", pseudo_dir ="./", tprnfor = .true. tstress = .true. prefix = 'AU', / &SYSTEM ibrav = 1, celldm(1) = 34.75, nat = 13, ntyp = 1, ecutwfc = 45 , ecutrho = 500, occupations = 'smearing' , degauss= 0.01 , smearing= 'gaussian', / &ELECTRONS mixing_mode = 'local-TF' mixing_beta = 0.7 conv_thr = 1.D-6 , / &IONS / &CELL / ATOMIC_SPECIES Au 196.966657 Au.blyp-d-hgh.UPF ATOMIC_POSITIONS (angstrom) Au 7.000 10.000 10.000 Au 8.360 7.644 10.000 Au 11.080 7.644 10.000 Au 12.440 10.000 10.000 Au 11.080 12.356 10.000 Au 8.360 12.356 10.000 Au 9.720 10.000 10.000 Au 9.7238155 8.4315277 7.777622 Au 8.3424810 10.7842271 7.780175 Au 11.0523480 10.8179223 7.78000 Au 9.7238155 8.4315277 12.2223780 Au 8.3328179 10.7673656 12.220 Au 11.0523480 10.8179223 12.220 K_POINTS gamma is there any one to help me to correct it -- This message has been scanned for viruses and dangerous content by KNTU Antispam System (E.F.A. Project), and is believed to be clean. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] problem in relaxing gold cluster
Dear all, I am trying to relax gold cluster but the structure is going to break apart. there is my input file &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir="./TMP", pseudo_dir ="./", tprnfor = .true. tstress = .true. prefix = 'AU', / &SYSTEM ibrav = 1, celldm(1) = 34.75, nat = 13, ntyp = 1, ecutwfc = 45 , ecutrho = 500, occupations = 'smearing' , degauss= 0.01 , smearing= 'gaussian', / &ELECTRONS mixing_mode = 'local-TF' mixing_beta = 0.7 conv_thr = 1.D-6 , / &IONS / &CELL / ATOMIC_SPECIES Au 196.966657 Au.blyp-d-hgh.UPF ATOMIC_POSITIONS (angstrom) Au 7.000 10.000 10.000 Au 8.360 7.644 10.000 Au 11.080 7.644 10.000 Au 12.440 10.000 10.000 Au 11.080 12.356 10.000 Au 8.360 12.356 10.000 Au 9.720 10.000 10.000 Au 9.7238155 8.4315277 7.777622 Au 8.3424810 10.7842271 7.780175 Au 11.0523480 10.8179223 7.78000 Au 9.7238155 8.4315277 12.2223780 Au 8.3328179 10.7673656 12.220 Au 11.0523480 10.8179223 12.220 K_POINTS gamma is there any one to help me to correct it -- This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
