[Pw_forum] Pw_forum Digest, Vol 27, Issue 74
;TCPLoss: 357 >TCPLostRetransmit: 6 >TCPRenoFailures: 0 >TCPSackFailures: 0 >TCPLossFailures: 0 >TCPFastRetrans: 235 >TCPForwardRetrans: 46 >TCPSlowStartRetrans: 0 >TCPTimeouts: 3 >TCPRenoRecoveryFail: 0 >TCPSackRecoveryFail: 0 >TCPSchedulerFailed: 0 >TCPRcvCollapsed: 0 >TCPDSACKOldSent: 0 >TCPDSACKOfoSent: 0 >TCPDSACKRecv: 2 >TCPDSACKOfoRecv: 0 >TCPAbortOnSyn: 0 >TCPAbortOnData: 0 >TCPAbortOnClose: 0 >TCPAbortOnMemory: 0 >TCPAbortOnTimeout: 0 >TCPAbortOnLinger: 0 >TCPAbortFailed: 0 >TCPMemoryPressures: 0 >TCPSACKDiscard: 0 >TCPDSACKIgnoredOld: 1 >TCPDSACKIgnoredNoUndo: 0 >TCPSpuriousRTOs: 0 >TCPMD5NotFound: 0 >TCPMD5Unexpected: 0 >IpExt: >InNoRoutes: 0 >InTruncatedPkts: 0 >InMcastPkts: 0 >OutMcastPkts: 0 >InBcastPkts: 0 >OutBcastPkts: 0 >when I install the PWSCF ,I only use the command line : >./configure >make all . >And it install successful . > >I don't know why it run so slow ,how to solve this problem ? Any advice will >be appreciated ! > >Best regard >Q . J. Wang >XiangTan University > > > >-- next part -- >An HTML attachment was scrubbed... >URL: >http://www.democritos.it/pipermail/pw_forum/attachments/20090923/f82797a3/attachment-0001.htm > > >-- > >Message: 2 >Date: Wed, 23 Sep 2009 10:45:51 +0200 >From: Giovanni Cantele >Subject: Re: [Pw_forum] how to improve the calculation speed ? >To: PWSCF Forum >Message-ID: <4AB9E03F.7080600 at na.infn.it> >Content-Type: text/plain; charset=x-gbk; format=flowed > >wangqj1 wrote: >> >> Dear PWSCF users >> When I use R and G parallelization to run job ,it as if wait for the >> input . > >What does it mean? Does it print the output header or the output up to >some point or nothing happens? It only print the output heander and not have iteration . > >>?According?peoples?advice?,I?use?k-point?parallelization?,it?runs?well? >>?.?But?it?runs?too?slow?.The?information?I?can?offerred?as?following: >>?(1)?:?CUP?usage?of?one?node?is?as >>?Tasks:?143?total,?10?running,?133?sleeping,?0?stopped,?0?zombie >>?Cpu0?:?99.7%us,?0.3%sy,?0.0%ni,?0.0%id,?0.0%wa,?0.0%hi,?0.0%si,?0.0%st >>?Cpu1?:100.0%us,?0.0%sy,?0.0%ni,?0.0%id,?0.0%wa,?0.0%hi,?0.0%si,?0.0%st >>?Cpu2?:100.0%us,?0.0%sy,?0.0%ni,?0.0%id,?0.0%wa,?0.0%hi,?0.0%si,?0.0%st >>?Cpu3?:100.0%us,?0.0%sy,?0.0%ni,?0.0%id,?0.0%wa,?0.0%hi,?0.0%si,?0.0%st >>?Cpu4?:100.0%us,?0.0%sy,?0.0%ni,?0.0%id,?0.0%wa,?0.0%hi,?0.0%si,?0.0%st >>?Cpu5?:100.0%us,?0.0%sy,?0.0%ni,?0.0%id,?0.0%wa,?0.0%hi,?0.0%si,?0.0%st >>?Cpu6?:100.0%us,?0.0%sy,?0.0%ni,?0.0%id,?0.0%wa,?0.0%hi,?0.0%si,?0.0%st >>?Cpu7?:100.0%us,?0.0%sy,?0.0%ni,?0.0%id,?0.0%wa,?0.0%hi,?0.0%si,?0.0%st >>?Mem:?8044120k?total,?6683720k?used,?1360400k?free,?1632k?buffers >>?Swap:?4192956k?total,?2096476k?used,?2096480k?free,?1253712k?cached >I'm?not?very?expert?about?reading?such?information,?but?it?seams?that? >your?node?is?making?swap,?maybe?because?the?job?is?requiring?too?much? >memory?with?respect?to?the?available?one.?This?usually?induces?a?huge? >performance?degradation. > >In?choosing?the?optimal?number?of?nodes,?processes?per?node,?etc.,? >several?factors?should?be?taken?into?account:?memory?requirements,? >communication?hardware,?etc.?You?might?want?have?a?look?to?this?page? >from?the?user?guide:?http://www.quantum-espresso.org/user_guide/node33.html 8 processes per node in our cluster, model name? : Intel(R) Xeon(R) CPU??? E5410? @ 2.33GHz stepping??? : 10 cpu MHz : 2327.489 cache size? : 6144 KB >Also,?consider?that,?at?least?for?not?very?very?recent?CPU?generation,? >using too many cores per CPU (e.g. if your cluster configuration is with >>quad-core processors), might not improve (maybe also make worse) the >code >performances (this is also reported in previous threads in this >forum, you >can make a search).> >Also this can be of interest for you: >>http://www.quantum-espresso.org/wiki/index.php/Frequently_Asked_Questions#Why_is_my_parallel_job_running_in_such_a_lousy_way.3F I am not the supperuser,I don't know how to Set the environment variable OPEN_MP_THREADS to 1,I can't find where is OPEN_MP_THREADS ? > >>?I?don't?know?why?it?run?so?slow?,how?to?solve?this?problem???Any? >>?advice?will?be?appreciated?! >Apart?from?better?suggestions?coming?from?more?expert?people,?it?would? >be?important?to?see?what?kind?of?job?you?are?trying?to?run.?For?example:? >did?you?start?directly?with?a?"production?run"?(many?k-points?and
[Pw_forum] relaxating only z coordinate?
Dear PWSCF users, This might have been answered previously, but I was unable to find it. How can one relax only z coordinate of atoms inside unit cell using PW? In other words how can I constrain x and y coordinates of atoms during relaxation? Regards, Manoj Srivastava University of Florida Gainesville, FL
[Pw_forum] Fw: isolated atom
In data 23 settembre 2009 alle ore 15:40:55, ali kazempour ha scritto: > But esspresso don't allow fixed occupation for spin-polarized Dear Ali, it does! You have to specify the occupations for spin up then, on a new line, for spin down. that's all cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] how to improve the calculation speed ?
Dear PWSCF users When I use R and G parallelization to run job ,it as if wait for the input . According peoples advice ,I use k-point parallelization ,it runs well . But it runs too slow .The information I can offerred as following: (1) : CUP usage of one node is as Tasks: 143 total, 10 running, 133 sleeping, 0 stopped, 0 zombie Cpu0 : 99.7%us, 0.3%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Cpu1 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Cpu2 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Cpu3 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Cpu4 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Cpu5 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Cpu6 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Cpu7 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st Mem: 8044120k total, 6683720k used, 1360400k free, 1632k buffers Swap: 4192956k total, 2096476k used, 2096480k free, 1253712k cached (2) The input file of PBS #!/bin/sh #PBS -j oe #PBS -N pw #PBS -l nodes=1:ppn=8 #PBS -q small cd $PBS_O_WORKDIR hostname /usr/local/bin/mpirun -np 8 -machinefile $PBS_NODEFILE /home/wang/bin/pw.x -npool 8 -in ZnO.pw.inp>ZnO.pw.out (3) wang at node22:~> netstat -s Ip: 1894215181 total packets received 0 forwarded 0 incoming packets discarded 1894215181 incoming packets delivered 979205769 requests sent out 30 fragments received ok 60 fragments created Icmp: 2 ICMP messages received 1 input ICMP message failed. ICMP input histogram: destination unreachable: 2 2 ICMP messages sent 0 ICMP messages failed ICMP output histogram: destination unreachable: 2 IcmpMsg: InType3: 2 OutType3: 2 Tcp: 5662 active connections openings 9037 passive connection openings 68 failed connection attempts 1 connection resets received 18 connections established 1894049565 segments received 979043182 segments send out 284 segments retransmited 0 bad segments received. 55 resets sent Udp: 165614 packets received 0 packets to unknown port received. 0 packet receive errors 162301 packets sent RcvbufErrors: 0 SndbufErrors: 0 UdpLite: InDatagrams: 0 NoPorts: 0 InErrors: 0 OutDatagrams: 0 RcvbufErrors: 0 SndbufErrors: 0 TcpExt: 10 resets received for embryonic SYN_RECV sockets ArpFilter: 0 5691 TCP sockets finished time wait in fast timer 25 time wait sockets recycled by time stamp 17369935 delayed acks sent 1700 delayed acks further delayed because of locked socket 18 packets directly queued to recvmsg prequeue. 8140 packets directly received from backlog 1422037027 packets header predicted 7 packets header predicted and directly queued to user TCPPureAcks: 2794058 TCPHPAcks: 517887764 TCPRenoRecovery: 0 TCPSackRecovery: 56 TCPSACKReneging: 0 TCPFACKReorder: 0 TCPSACKReorder: 0 TCPRenoReorder: 0 TCPTSReorder: 0 TCPFullUndo: 0 TCPPartialUndo: 0 TCPDSACKUndo: 0 TCPLossUndo: 1 TCPLoss: 357 TCPLostRetransmit: 6 TCPRenoFailures: 0 TCPSackFailures: 0 TCPLossFailures: 0 TCPFastRetrans: 235 TCPForwardRetrans: 46 TCPSlowStartRetrans: 0 TCPTimeouts: 3 TCPRenoRecoveryFail: 0 TCPSackRecoveryFail: 0 TCPSchedulerFailed: 0 TCPRcvCollapsed: 0 TCPDSACKOldSent: 0 TCPDSACKOfoSent: 0 TCPDSACKRecv: 2 TCPDSACKOfoRecv: 0 TCPAbortOnSyn: 0 TCPAbortOnData: 0 TCPAbortOnClose: 0 TCPAbortOnMemory: 0 TCPAbortOnTimeout: 0 TCPAbortOnLinger: 0 TCPAbortFailed: 0 TCPMemoryPressures: 0 TCPSACKDiscard: 0 TCPDSACKIgnoredOld: 1 TCPDSACKIgnoredNoUndo: 0 TCPSpuriousRTOs: 0 TCPMD5NotFound: 0 TCPMD5Unexpected: 0 IpExt: InNoRoutes: 0 InTruncatedPkts: 0 InMcastPkts: 0 OutMcastPkts: 0 InBcastPkts: 0 OutBcastPkts: 0 when I install the PWSCF ,I only use the command line : ./configure make all . And it install successful . I don't know why it run so slow ,how to solve this problem ? Any advice will be appreciated ! Best regard Q . J. Wang XiangTan University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090923/f82797a3/attachment.htm
[Pw_forum] Six-Core AMD Opteron™ Processor V.S. Intel XEON 5500 series
Dear all, Dear all, We will launch a big program to set up a computer center for Q-E and CPMD. We wonder whether AMD Six-Core AMD Opteron? Processor or Intel XEON 5500 series will give us a more efficient performance. Of course, the infiniband is included in the program. and we design 3G DDR3-1333MHz for each Core (not each CPU). any suggestion will be appreciated. thank you for reading vega -- == Vega Lew ( weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China ** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ** -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090923/1653be21/attachment.htm
[Pw_forum] Pw_forum Digest, Vol 27, Issue 74
In data 23 settembre 2009 alle ore 14:12:53, wangqj1 ha scritto: >> /home/wang/bin/pw.x -npool 8 -in ZnO.pw.inp>ZnO.pw.out > It only print the output heander and not have iteration . Maybe it's not reading the input at all! You should specify the full path to you input file, e.g. mpirun ... bin/pw.x -in /where/is/is/ZnO.pw.inp just to be sure. > I am not the supperuser,I don't know how to Set the environment variable > OPEN_MP_THREADS to 1,I can't find where is OPEN_MP_THREADS ? You don't need to be super-user (nor supper-user ;-) to set an environment variable, you only have to add export OMP_NUM_THREADS=1 in your PBS script, before calling mpirun. To be sure it's propagated to all the processors add the option -x OMP_NUM_THREAD to mpirun arguments (BEFORE pw.x). cheers P.S. when answering to a daily digest, please remove the irrelevant parts, and set the discussion title to whatever it was before; this make it easier for other people to follow the discussion! -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] Fw: isolated atom
use nosym=.true. and tot_magnetization=2 with fixed occupations stefano ali kazempour wrote: > > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > - Forwarded Message > *From:* ali kazempour > *To:* pw > *Sent:* Wednesday, September 23, 2009 2:03:36 PM > *Subject:* isolated atom > > > Hi > I want to get binding energy of O2 mulecule .For this I need the > correct value for isolated atom energy. But when I change(reduce) the > smearing ,the value of energy increase. So I DONT know which smearing > should I use? the larger or the smaller? > thanks > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] write occupancy
use verbosity='high' Prasenjit. 2009/9/23 ali kazempour > Hi > How do we can force the code to print the occupancy in simple scf run? > I know partial dos calculation , but I don't know wheather another way also > exist or not? > thanks a lot > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O) +39 3807528672 (M) -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090923/bc129707/attachment-0001.htm
[Pw_forum] how to improve the calculation speed ?
In data 23 settembre 2009 alle ore 10:45:51, Giovanni Cantele ha scritto: > I'm not very expert about reading such information, but it seams that > your node is making swap, maybe because the job is requiring too much > memory with respect to the available one. This usually induces a huge > performance degradation. If this is the case, reducing the number of pools will reduce the amount of memory required per node. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] how to improve the calculation speed ?
wangqj1 wrote: > > Dear PWSCF users > When I use R and G parallelization to run job ,it as if wait for the > input . What does it mean? Does it print the output header or the output up to some point or nothing happens? > According peoples advice ,I use k-point parallelization ,it runs well > . But it runs too slow .The information I can offerred as following: > (1) : CUP usage of one node is as > Tasks: 143 total, 10 running, 133 sleeping, 0 stopped, 0 zombie > Cpu0 : 99.7%us, 0.3%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Cpu1 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Cpu2 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Cpu3 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Cpu4 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Cpu5 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Cpu6 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Cpu7 :100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st > Mem: 8044120k total, 6683720k used, 1360400k free, 1632k buffers > Swap: 4192956k total, 2096476k used, 2096480k free, 1253712k cached I'm not very expert about reading such information, but it seams that your node is making swap, maybe because the job is requiring too much memory with respect to the available one. This usually induces a huge performance degradation. In choosing the optimal number of nodes, processes per node, etc., several factors should be taken into account: memory requirements, communication hardware, etc. You might want have a look to this page from the user guide: http://www.quantum-espresso.org/user_guide/node33.html Also, consider that, at least for not very very recent CPU generation, using too many cores per CPU (e.g. if your cluster configuration is with quad-core processors), might not improve (maybe also make worse) the code performances (this is also reported in previous threads in this forum, you can make a search). Also this can be of interest for you: http://www.quantum-espresso.org/wiki/index.php/Frequently_Asked_Questions#Why_is_my_parallel_job_running_in_such_a_lousy_way.3F > I don't know why it run so slow ,how to solve this problem ? Any > advice will be appreciated ! Apart from better suggestions coming from more expert people, it would be important to see what kind of job you are trying to run. For example: did you start directly with a "production run" (many k-points and/or large unit cells and/or large cut-off)? Did pw.x ever run on your cluster with simple jobs, like bulk silicon or any other (see the examples directory)? Another possibility would be starting with the serial executable (disabling parallel at configure time) and then switch to parallel once you check that everything is working OK. Unfortunately, in many cases the computation requires lot of work to correctly set-up and optimize compilation, performances, etc. (not to speak about results convergence issues). The only way is trying to isolate problems and solve one by one. Yet, I would say that in this respect quantum-espresso is one of the best choices, being the code made to properly work in as many cases as possible, rather then implementing all the human knowledge but just for those who wrote it!!! ;-) Good luck, Giovanni -- Dr. Giovanni Cantele Coherentia CNR-INFM and Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario di Monte S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Fax: +39 081 676346 E-mail: giovanni.cantele at cnr.it giovanni.cantele at na.infn.it Web: http://people.na.infn.it/~cantele Research Group: http://www.nanomat.unina.it Skype contact: giocan74
[Pw_forum] Six-Core AMD Opteron™ Processor V.S. Intel XEON 5500 series
vega lew wrote: > Dear all, > > Dear all, > > We will launch a big program to set up a computer center for Q-E and > CPMD. We wonder whether AMD Six-Core AMD Opteron? Processor or Intel > XEON 5500 series will give us a more efficient performance. Of course, > the infiniband is included in the program. and we design 3G > DDR3-1333MHz for each Core (not each CPU). > > any suggestion will be appreciated. > > thank you for reading > > vega Dear Vega, *great* news ! And congratulations... We are also debating right now a Opteron vs Intel (small) purchase, especially for large memory jobs - so if anyone had any information on perfromance, or scalability with Infiniband, that would be greatly appreciated. nicola -- - Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
[Pw_forum] isolated atom
ali kazempour wrote: > > Hi > I want to get binding energy of O2 mulecule .For this I need the > correct value for isolated atom energy. But when I change(reduce) the > smearing ,the value of energy increase. So I DONT know which smearing > should I use? the larger or the smaller? > thanks Smearing is used primarily to smooth the fermi discontinuity in metals, allowing to use coarser meshes of k-points. From this point of view, for an atom you'll have gamma sampling and no k-points issues. A secondary effect of smearing is that it helps reach selfconsistency - especially in atoms or molecules where the HOMO and LUMO are close and could swap order during selfconsistency. What you want is to use a smearing that is quite a bit smaller than the converged HOMO-LUMO gap - when that happens, the HOMO is full, the LUMO is empty, and the energy E or the free energy E-TS do not change as you vary the fictitious smearing temperature T. If you have trouble reaching self-consistency in this case, use a larger smearing, and then restart from your converged results with the smaller one. nicola -- - Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
[Pw_forum] Fw: isolated atom
Dear Stefano But esspresso don't allow fixed occupation for spin-polarized thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 From: Stefano de Gironcoli <degir...@sissa.it> To: PWSCF Forum Sent: Wednesday, September 23, 2009 2:57:22 PM Subject: Re: [Pw_forum] Fw: isolated atom use nosym=.true. and tot_magnetization=2 with fixed occupations stefano ali kazempour wrote: > > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > - Forwarded Message > *From:* ali kazempour > *To:* pw > *Sent:* Wednesday, September 23, 2009 2:03:36 PM > *Subject:* isolated atom > > > Hi > I want to get binding energy of O2 mulecule .For this I need the > correct value for isolated atom energy. But when I change(reduce) the > smearing ,the value of energy increase. So I DONT know which smearing > should I use? the larger or the smaller? > thanks > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090923/7e7fbcb8/attachment.htm
[Pw_forum] Fw: isolated atom
Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 - Forwarded Message From: ali kazempour <kazempoor2...@yahoo.com> To: pw Sent: Wednesday, September 23, 2009 2:03:36 PM Subject: isolated atom Hi I want to get binding energy of O2 mulecule .For this I need the correct value for isolated atom energy. But when I change(reduce) the smearing ,the value of energy increase. So I DONT know which smearing should I use? the larger or the smaller? thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090923/71a833e8/attachment.htm
[Pw_forum] isolated atom
Hi I want to get binding energy of O2 mulecule .For this I need the correct value for isolated atom energy. But when I change(reduce) the smearing ,the value of energy increase. So I DONT know which smearing should I use? the larger or the smaller? thanks Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090923/959fbd49/attachment.htm
[Pw_forum] write occupancy
Hi How do we can force the code to print the occupancy in simple scf run? I know partial dos calculation , but I don't know wheather another way also exist or not? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090923/97a9ee58/attachment.htm
