版塊導(dǎo)航: 正在加載中...

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進(jìn)行實(shí)名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號(hào)能夠正常使用，請(qǐng)盡快對(duì)帳號(hào)進(jìn)行手機(jī)號(hào)驗(yàn)證，感謝您的理解與支持！

24小時(shí)熱門版塊排行榜

返回列表

profya

新蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 106
帖子: 5
在線: 28.4小時(shí)
蟲號(hào): 1058790
注冊(cè): 2010-07-16
專業(yè): 理論和計(jì)算化學(xué)

[求助] VASP計(jì)算出?淼?number of electrons and magnetization 錯(cuò)誤

???}, ????M?????????????????, ???????C?????g???K?а?VASP4.6.34????c?f?е?C???????s???F???e?`, ????????????128???????graphene, VASP OUTCAR?????_??number of electrons ?? magnetization?????512.000000?c128.0000000, ?K?????@?????????M????????, ????????C???υs?????
total energy-change (2. order) : 0.4029748E+04  (-0.1908991E+05)
number of electron  532.5587488 magnetization  133.1396872
augmentation part 532.5587488 magnetization  133.1396872
???M???\??, ?????\??Y????-1/2 Hartree??eigenvalues???????????????????????F?e?`, ?????????_(?f?C??????g??VASP)?c?e?`(??C??????g??VASP)?????data??
???_??????
eigenvalue-minimisations  :  9156
total energy-change (2. order) : 0.4089849E+04  (-0.1682250E+05)
number of electron  512.0000000 magnetization  128.0000000
augmentation part 512.0000000 magnetization  128.0000000

Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z       PSCENC =    195.76974377
  Ewald energy TEWEN  =    82948.21749508
  -1/2 Hartree DENC = -96558.44029627
  -V(xc)+E(xc) XCENC  =    1780.70277592
  PAW double counting =    4845.68330593 -4999.22230657
  entropy T*S EENTRO =       0.00233253
  eigenvalues EBANDS =    -2995.17992405
  atomic energy  EATOM  =    18872.31590677
  ---------------------------------------------------
  free energy TOTEN  =    4089.84903311 eV

  energy without entropy =    4089.84670059  energy(sigma->0) =    4089.84825560

?e?`??????
eigenvalue-minimisations  :  9300
total energy-change (2. order) : 0.4029748E+04  (-0.1908991E+05)
number of electron  532.5587488 magnetization  133.1396872
augmentation part 532.5587488 magnetization  133.1396872

Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z       PSCENC =    195.76974377
  Ewald energy TEWEN  =    82948.21749508
  -1/2 Hartree DENC = -94157.45645181
  -V(xc)+E(xc) XCENC  =    1759.56794579
  PAW double counting =    4845.68330593 -4999.22230657
  entropy T*S EENTRO =       0.00455228
  eigenvalues EBANDS =    -5435.13190504
  atomic energy  EATOM  =    18872.31590677
  ---------------------------------------------------
  free energy TOTEN  =    4029.74828621 eV

??????Л]???????????^?@?????}???
VASP???????f??Intel ???g????W??]?а??b??????, ????????^??????????fOK.....??????C???????Intel ???°汾????g???????W??(Xe_2013.1.117), ????K?а汾????openmpi 1.6.3?汾???g??(?f?????C?t??Intel ???g??11.1????????W??9.0??, ????openmpi 1.4.2). ?????@???C????CPU????Intel?? Xeon 6-core E5-2620 2GHz, ?????????????CPU????w??g????}??

回復(fù)此樓

» 猜你喜歡

求調(diào)劑院校信息已經(jīng)有6人回復(fù)
能源材料化學(xué)課題組招收碩士研究生8-10名已經(jīng)有17人回復(fù)
一志愿北京化工大學(xué) 070300 學(xué)碩 336分求調(diào)劑已經(jīng)有3人回復(fù)
一志愿中南大學(xué)化學(xué)學(xué)碩0703總分337求調(diào)劑已經(jīng)有3人回復(fù)
260求調(diào)劑已經(jīng)有4人回復(fù)
材料與化工085600，總分304，本科有兩篇sci參與，求調(diào)劑已經(jīng)有4人回復(fù)
求調(diào)劑一志愿海大，0703化學(xué)學(xué)碩304分，有大創(chuàng)項(xiàng)目，四級(jí)已過已經(jīng)有7人回復(fù)
一志愿東華大學(xué)化學(xué)070300，求調(diào)劑已經(jīng)有7人回復(fù)
275求調(diào)劑已經(jīng)有7人回復(fù)
070300化學(xué)求調(diào)劑已經(jīng)有3人回復(fù)

1樓 2013-01-22 19:52:07

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

智能機(jī)器人

Robot (super robot)

我們都愛小木蟲

找到一些相關(guān)的精華帖子，希望有用哦~

請(qǐng)教：截?cái)嗄転槭裁词?09這種奇怪的數(shù)字？為什么要交代未成對(duì)電子數(shù)Ns？已經(jīng)有9人回復(fù)

點(diǎn)擊這里搜索更多相關(guān)資源

科研從小木蟲開始，人人為我，我為人人

相關(guān)版塊跳轉(zhuǎn) 我要訂閱樓主 profya 的主題更新